[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid

C19H23ClF2N2O3 — CID 123955959

IUPAC[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCC(F)(F)CC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClF2N2O3/c1-24(17(26)27)19(16(25)13-6-8-18(21,22)9-7-13)11-23-10-15(19)12-2-4-14(20)5-3-12/h2-5,13,15,23H,6-11H2,1H3,(H,26,27)/t15-,19+/m0/s1
InChIKeyDHVWQNXFVPGXTK-HNAYVOBHSA-N
MW400.85 g/mol
LogP3.77
Rot. Bonds4

About [(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid

[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 123955959) has the molecular formula C19H23ClF2N2O3 and a molecular weight of 400.85 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID123955959
Molecular FormulaC19H23ClF2N2O3
Molecular Weight400.85 g/mol
Exact Mass400.14
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCC(F)(F)CC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClF2N2O3/c1-24(17(26)27)19(16(25)13-6-8-18(21,22)9-7-13)11-23-10-15(19)12-2-4-14(20)5-3-12/h2-5,13,15,23H,6-11H2,1H3,(H,26,27)/t15-,19+/m0/s1
InChIKeyDHVWQNXFVPGXTK-HNAYVOBHSA-N
XLogP3.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid (CID 123955959) is [(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@]1(C(=O)C2CCC(F)(F)CC2)CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is DHVWQNXFVPGXTK-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H23ClF2N2O3/c1-24(17(26)27)19(16(25)13-6-8-18(21,22)9-7-13)11-23-10-15(19)12-2-4-14(20)5-3-12/h2-5,13,15,23H,6-11H2,1H3,(H,26,27)/t15-,19+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 400.85 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 123955959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).