(2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide

C13H15ClF2N2O2 — CID 130322558

IUPAC(2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@](F)(CO)CN1
InChIInChI=1S/C13H15ClF2N2O2/c14-9-3-1-2-8(11(9)15)5-17-12(20)10-4-13(16,7-19)6-18-10/h1-3,10,18-19H,4-7H2,(H,17,20)/t10-,13-/m0/s1
InChIKeyVCPQACDQKZYSRH-GWCFXTLKSA-N
MW304.72 g/mol
LogP1.16
Rot. Bonds4

About (2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide

(2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide (PubChem CID 130322558) has the molecular formula C13H15ClF2N2O2 and a molecular weight of 304.72 g/mol. Its IUPAC name is (2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide
PubChem CID130322558
Molecular FormulaC13H15ClF2N2O2
Molecular Weight304.72 g/mol
Exact Mass304.08
IUPAC Name(2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@](F)(CO)CN1
InChIInChI=1S/C13H15ClF2N2O2/c14-9-3-1-2-8(11(9)15)5-17-12(20)10-4-13(16,7-19)6-18-10/h1-3,10,18-19H,4-7H2,(H,17,20)/t10-,13-/m0/s1
InChIKeyVCPQACDQKZYSRH-GWCFXTLKSA-N
XLogP1.16
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166772330
(1R,3S,5S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-iodo-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126641393
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 130322552
(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid
CID 141341383
N-[(3-chloro-2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
CID 123616279
4-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-2-carboxamide
CID 123841622
2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 118324895
trans-(1R,2R)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 139576412
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
(2R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 129395726
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide (CID 130322558) is (2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide is O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@](F)(CO)CN1.
What is the InChIKey of (2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide?
The InChIKey is VCPQACDQKZYSRH-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H15ClF2N2O2/c14-9-3-1-2-8(11(9)15)5-17-12(20)10-4-13(16,7-19)6-18-10/h1-3,10,18-19H,4-7H2,(H,17,20)/t10-,13-/m0/s1.
What are the key properties of (2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 304.72 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 130322558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).