tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

C108H125N9O22 — CID 159236605

IUPACtert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cc2cn[nH]c2c(-c2ccc(Oc3ccccc3)cc2)n1.CC#CC(=O)C1CCCN1C(=O)OC(C)(C)C.CC(=O)c1ccc(Oc2ccccc2)cc1.CC(C)(C)OC(=O)N1CCCC1C(=O)O.CCOC(=O)/C=C(\N)c1ccc(Oc2ccccc2)cc1.CCOC(=O)CC(=O)c1ccc(Oc2ccccc2)cc1.CON(C)C(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H22N4O2.C17H17NO3.C17H16O4.C14H12O2.C13H19NO3.C12H22N2O4.C10H17NO4/c1-2-23(30)29-14-6-9-22(29)21-15-18-16-26-28-25(18)24(27-21)17-10-12-20(13-11-17)31-19-7-4-3-5-8-19;2*1-2-20-17(19)12-16(18)13-8-10-15(11-9-13)21-14-6-4-3-5-7-14;1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13;1-5-7-11(15)10-8-6-9-14(10)12(16)17-13(2,3)4;1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h2-5,7-8,10-13,15-16,22H,1,6,9,14H2,(H,26,28);3-12H,2,18H2,1H3;3-11H,2,12H2,1H3;2-10H,1H3;10H,6,8-9H2,1-4H3;9H,6-8H2,1-5H3;7H,4-6H2,1-3H3,(H,12,13)/b;16-12-;;;;;
InChIKeyKTOBDADRYPUYFT-LKWNIXGMSA-N
MW1901.23 g/mol
LogP20.76
Rot. Bonds23

About tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159236605) has the molecular formula C108H125N9O22 and a molecular weight of 1901.23 g/mol. Its IUPAC name is tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nametert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID159236605
Molecular FormulaC108H125N9O22
Molecular Weight1901.23 g/mol
Exact Mass1899.89
IUPAC Nametert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cc2cn[nH]c2c(-c2ccc(Oc3ccccc3)cc2)n1.CC#CC(=O)C1CCCN1C(=O)OC(C)(C)C.CC(=O)c1ccc(Oc2ccccc2)cc1.CC(C)(C)OC(=O)N1CCCC1C(=O)O.CCOC(=O)/C=C(\N)c1ccc(Oc2ccccc2)cc1.CCOC(=O)CC(=O)c1ccc(Oc2ccccc2)cc1.CON(C)C(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H22N4O2.C17H17NO3.C17H16O4.C14H12O2.C13H19NO3.C12H22N2O4.C10H17NO4/c1-2-23(30)29-14-6-9-22(29)21-15-18-16-26-28-25(18)24(27-21)17-10-12-20(13-11-17)31-19-7-4-3-5-8-19;2*1-2-20-17(19)12-16(18)13-8-10-15(11-9-13)21-14-6-4-3-5-7-14;1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13;1-5-7-11(15)10-8-6-9-14(10)12(16)17-13(2,3)4;1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h2-5,7-8,10-13,15-16,22H,1,6,9,14H2,(H,26,28);3-12H,2,18H2,1H3;3-11H,2,12H2,1H3;2-10H,1H3;10H,6,8-9H2,1-4H3;9H,6-8H2,1-5H3;7H,4-6H2,1-3H3,(H,12,13)/b;16-12-;;;;;
InChIKeyKTOBDADRYPUYFT-LKWNIXGMSA-N
XLogP20.76
TPSA384.09 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001901.23
LogP ≤ 520.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[3-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]but-2-yn-1-one;1-[3-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[7-[4-(2-pyridin-2-ylacetyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[7-[4-(2-pyridin-2-ylacetyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[7-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 158261894
tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 130295459
N-[1-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-3-yl]prop-2-enamide
CID 130294639
2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid
CID 175193315
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride
CID 167535841
methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307667
1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 130294657
tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
tert-butyl (2R)-2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 117074032
ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307138

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 159236605) is tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1cc2cn[nH]c2c(-c2ccc(Oc3ccccc3)cc2)n1.CC#CC(=O)C1CCCN1C(=O)OC(C)(C)C.CC(=O)c1ccc(Oc2ccccc2)cc1.CC(C)(C)OC(=O)N1CCCC1C(=O)O.CCOC(=O)/C=C(\N)c1ccc(Oc2ccccc2)cc1.CCOC(=O)CC(=O)c1ccc(Oc2ccccc2)cc1.CON(C)C(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is KTOBDADRYPUYFT-LKWNIXGMSA-N. The full InChI is InChI=1S/C25H22N4O2.C17H17NO3.C17H16O4.C14H12O2.C13H19NO3.C12H22N2O4.C10H17NO4/c1-2-23(30)29-14-6-9-22(29)21-15-18-16-26-28-25(18)24(27-21)17-10-12-20(13-11-17)31-19-7-4-3-5-8-19;2*1-2-20-17(19)12-16(18)13-8-10-15(11-9-13)21-14-6-4-3-5-7-14;1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13;1-5-7-11(15)10-8-6-9-14(10)12(16)17-13(2,3)4;1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h2-5,7-8,10-13,15-16,22H,1,6,9,14H2,(H,26,28);3-12H,2,18H2,1H3;3-11H,2,12H2,1H3;2-10H,1H3;10H,6,8-9H2,1-4H3;9H,6-8H2,1-5H3;7H,4-6H2,1-3H3,(H,12,13)/b;16-12-;;;;;.
What are the key properties of tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 1901.23 g/mol, XLogP of 20.76, 23 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-but-2-ynoylpyrrolidine-1-carboxylate;tert-butyl 2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;ethyl (Z)-3-amino-3-(4-phenoxyphenyl)prop-2-enoate;ethyl 3-oxo-3-(4-phenoxyphenyl)propanoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-(4-phenoxyphenyl)ethanone;1-[2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159236605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).