1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate

C102H183F6N17O15 — CID 160572875

IUPAC1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
SMILESCCC(=O)N1CC(F)(F)C[C@H]1C1CCN(C)CC1.CCOC(=O)N1CCCC1C1CCN(C)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCC(F)(F)F)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCCF)CC1.CNCCOC(=O)N1CCC[C@H]1C1CCN(C)CC1.COC(=O)N1CCCC1C1CCN(C)CC1.COC(=O)N1CCC[C@@H]1C1CCN(C)CC1.COC(=O)N1CCC[C@H]1C1CCN(C)CC1
InChIInChI=1S/C14H27N3O2.C13H21F3N2O2.C13H22F2N2O.C13H23FN2O2.C13H24N2O2.3C12H22N2O2/c1-15-7-11-19-14(18)17-8-3-4-13(17)12-5-9-16(2)10-6-12;1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)20-9-13(14,15)16;1-3-12(18)17-9-13(14,15)8-11(17)10-4-6-16(2)7-5-10;1-15-8-4-11(5-9-15)12-3-2-7-16(12)13(17)18-10-6-14;1-3-17-13(16)15-8-4-5-12(15)11-6-9-14(2)10-7-11;3*1-13-8-5-10(6-9-13)11-4-3-7-14(11)12(15)16-2/h12-13,15H,3-11H2,1-2H3;10-11H,2-9H2,1H3;10-11H,3-9H2,1-2H3;11-12H,2-10H2,1H3;11-12H,3-10H2,1-2H3;3*10-11H,3-9H2,1-2H3/t13-;2*11-;12-;;2*11-;/m0000.10./s1
InChIKeyRATSSDGJBKPNGC-UFYWOUFUSA-N
MW2001.68 g/mol
LogP14.14
Rot. Bonds16

About 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate

1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate (PubChem CID 160572875) has the molecular formula C102H183F6N17O15 and a molecular weight of 2001.68 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
PubChem CID160572875
Molecular FormulaC102H183F6N17O15
Molecular Weight2001.68 g/mol
Exact Mass2000.40
IUPAC Name1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
SMILESCCC(=O)N1CC(F)(F)C[C@H]1C1CCN(C)CC1.CCOC(=O)N1CCCC1C1CCN(C)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCC(F)(F)F)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCCF)CC1.CNCCOC(=O)N1CCC[C@H]1C1CCN(C)CC1.COC(=O)N1CCCC1C1CCN(C)CC1.COC(=O)N1CCC[C@@H]1C1CCN(C)CC1.COC(=O)N1CCC[C@H]1C1CCN(C)CC1
InChIInChI=1S/C14H27N3O2.C13H21F3N2O2.C13H22F2N2O.C13H23FN2O2.C13H24N2O2.3C12H22N2O2/c1-15-7-11-19-14(18)17-8-3-4-13(17)12-5-9-16(2)10-6-12;1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)20-9-13(14,15)16;1-3-12(18)17-9-13(14,15)8-11(17)10-4-6-16(2)7-5-10;1-15-8-4-11(5-9-15)12-3-2-7-16(12)13(17)18-10-6-14;1-3-17-13(16)15-8-4-5-12(15)11-6-9-14(2)10-7-11;3*1-13-8-5-10(6-9-13)11-4-3-7-14(11)12(15)16-2/h12-13,15H,3-11H2,1-2H3;10-11H,2-9H2,1H3;10-11H,3-9H2,1-2H3;11-12H,2-10H2,1H3;11-12H,3-10H2,1-2H3;3*10-11H,3-9H2,1-2H3/t13-;2*11-;12-;;2*11-;/m0000.10./s1
InChIKeyRATSSDGJBKPNGC-UFYWOUFUSA-N
XLogP14.14
TPSA265.04 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002001.68
LogP ≤ 514.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate (CID 160572875) is 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate is CCC(=O)N1CC(F)(F)C[C@H]1C1CCN(C)CC1.CCOC(=O)N1CCCC1C1CCN(C)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCC(F)(F)F)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCCF)CC1.CNCCOC(=O)N1CCC[C@H]1C1CCN(C)CC1.COC(=O)N1CCCC1C1CCN(C)CC1.COC(=O)N1CCC[C@@H]1C1CCN(C)CC1.COC(=O)N1CCC[C@H]1C1CCN(C)CC1.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is RATSSDGJBKPNGC-UFYWOUFUSA-N. The full InChI is InChI=1S/C14H27N3O2.C13H21F3N2O2.C13H22F2N2O.C13H23FN2O2.C13H24N2O2.3C12H22N2O2/c1-15-7-11-19-14(18)17-8-3-4-13(17)12-5-9-16(2)10-6-12;1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)20-9-13(14,15)16;1-3-12(18)17-9-13(14,15)8-11(17)10-4-6-16(2)7-5-10;1-15-8-4-11(5-9-15)12-3-2-7-16(12)13(17)18-10-6-14;1-3-17-13(16)15-8-4-5-12(15)11-6-9-14(2)10-7-11;3*1-13-8-5-10(6-9-13)11-4-3-7-14(11)12(15)16-2/h12-13,15H,3-11H2,1-2H3;10-11H,2-9H2,1H3;10-11H,3-9H2,1-2H3;11-12H,2-10H2,1H3;11-12H,3-10H2,1-2H3;3*10-11H,3-9H2,1-2H3/t13-;2*11-;12-;;2*11-;/m0000.10./s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 2001.68 g/mol, XLogP of 14.14, 16 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-(methylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 160572875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).