1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid

C90H123F3N12O22S — CID 159080781

IUPAC1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1(CN(C)C(=O)OC(C)(C)C)CC1.CCOC(=O)C1(CN(C)C)CC1.CCOC(=O)C1(COS(C)(=O)=O)CC1.CN(C)CC1(C(=O)O)CC1.CN(CC1(C(=O)O)CC1)C(=O)OC(C)(C)C.CNCC1(C(=O)Nc2cc3c(/C=C/c4ccc(F)cc4)n[nH]c3cc2F)CC1.COc1c(C(=O)NCc2cc(=O)[nH]o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C21H20F2N4O.C21H17FN4O4.C13H23NO4.C11H19NO4.C9H17NO2.C8H14O5S.C7H13NO2/c1-24-12-21(8-9-21)20(28)25-19-10-15-17(26-27-18(15)11-16(19)23)7-4-13-2-5-14(22)6-3-13;1-29-20-15(21(28)23-11-14-10-18(27)26-30-14)7-9-17-19(20)16(24-25-17)8-4-12-2-5-13(22)6-3-12;1-6-17-10(15)13(7-8-13)9-14(5)11(16)18-12(2,3)4;1-10(2,3)16-9(15)12(4)7-11(5-6-11)8(13)14;1-4-12-8(11)9(5-6-9)7-10(2)3;1-3-12-7(9)8(4-5-8)6-13-14(2,10)11;1-8(2)5-7(3-4-7)6(9)10/h2-7,10-11,24H,8-9,12H2,1H3,(H,25,28)(H,26,27);2-10H,11H2,1H3,(H,23,28)(H,24,25)(H,26,27);6-9H2,1-5H3;5-7H2,1-4H3,(H,13,14);4-7H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3,(H,9,10)/b7-4+;8-4+;;;;;
InChIKeyKAVDIROWSQKPDB-MOYSVVNISA-N
MW1814.10 g/mol
LogP12.57
Rot. Bonds31

About 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 159080781) has the molecular formula C90H123F3N12O22S and a molecular weight of 1814.10 g/mol. Its IUPAC name is 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID159080781
Molecular FormulaC90H123F3N12O22S
Molecular Weight1814.10 g/mol
Exact Mass1812.85
IUPAC Name1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1(CN(C)C(=O)OC(C)(C)C)CC1.CCOC(=O)C1(CN(C)C)CC1.CCOC(=O)C1(COS(C)(=O)=O)CC1.CN(C)CC1(C(=O)O)CC1.CN(CC1(C(=O)O)CC1)C(=O)OC(C)(C)C.CNCC1(C(=O)Nc2cc3c(/C=C/c4ccc(F)cc4)n[nH]c3cc2F)CC1.COc1c(C(=O)NCc2cc(=O)[nH]o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C21H20F2N4O.C21H17FN4O4.C13H23NO4.C11H19NO4.C9H17NO2.C8H14O5S.C7H13NO2/c1-24-12-21(8-9-21)20(28)25-19-10-15-17(26-27-18(15)11-16(19)23)7-4-13-2-5-14(22)6-3-13;1-29-20-15(21(28)23-11-14-10-18(27)26-30-14)7-9-17-19(20)16(24-25-17)8-4-12-2-5-13(22)6-3-12;1-6-17-10(15)13(7-8-13)9-14(5)11(16)18-12(2,3)4;1-10(2,3)16-9(15)12(4)7-11(5-6-11)8(13)14;1-4-12-8(11)9(5-6-9)7-10(2)3;1-3-12-7(9)8(4-5-8)6-13-14(2,10)11;1-8(2)5-7(3-4-7)6(9)10/h2-7,10-11,24H,8-9,12H2,1H3,(H,25,28)(H,26,27);2-10H,11H2,1H3,(H,23,28)(H,24,25)(H,26,27);6-9H2,1-5H3;5-7H2,1-4H3,(H,13,14);4-7H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3,(H,9,10)/b7-4+;8-4+;;;;;
InChIKeyKAVDIROWSQKPDB-MOYSVVNISA-N
XLogP12.57
TPSA445.25 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001814.10
LogP ≤ 512.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 159080781) is 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid is CCOC(=O)C1(CN(C)C(=O)OC(C)(C)C)CC1.CCOC(=O)C1(CN(C)C)CC1.CCOC(=O)C1(COS(C)(=O)=O)CC1.CN(C)CC1(C(=O)O)CC1.CN(CC1(C(=O)O)CC1)C(=O)OC(C)(C)C.CNCC1(C(=O)Nc2cc3c(/C=C/c4ccc(F)cc4)n[nH]c3cc2F)CC1.COc1c(C(=O)NCc2cc(=O)[nH]o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.
What is the InChIKey of 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KAVDIROWSQKPDB-MOYSVVNISA-N. The full InChI is InChI=1S/C21H20F2N4O.C21H17FN4O4.C13H23NO4.C11H19NO4.C9H17NO2.C8H14O5S.C7H13NO2/c1-24-12-21(8-9-21)20(28)25-19-10-15-17(26-27-18(15)11-16(19)23)7-4-13-2-5-14(22)6-3-13;1-29-20-15(21(28)23-11-14-10-18(27)26-30-14)7-9-17-19(20)16(24-25-17)8-4-12-2-5-13(22)6-3-12;1-6-17-10(15)13(7-8-13)9-14(5)11(16)18-12(2,3)4;1-10(2,3)16-9(15)12(4)7-11(5-6-11)8(13)14;1-4-12-8(11)9(5-6-9)7-10(2)3;1-3-12-7(9)8(4-5-8)6-13-14(2,10)11;1-8(2)5-7(3-4-7)6(9)10/h2-7,10-11,24H,8-9,12H2,1H3,(H,25,28)(H,26,27);2-10H,11H2,1H3,(H,23,28)(H,24,25)(H,26,27);6-9H2,1-5H3;5-7H2,1-4H3,(H,13,14);4-7H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3,(H,9,10)/b7-4+;8-4+;;;;;.
What are the key properties of 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 1814.10 g/mol, XLogP of 12.57, 31 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(dimethylamino)methyl]cyclopropane-1-carboxylic acid;ethyl 1-[(dimethylamino)methyl]cyclopropane-1-carboxylate;ethyl 1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylate;ethyl 1-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylaminomethyl)cyclopropane-1-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-2H-indazole-5-carboxamide;1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159080781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).