(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid

C14H15ClF2N2O3 — CID 141341383

IUPAC(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)O)C1
InChIInChI=1S/C14H15ClF2N2O3/c1-14(17)5-10(19(7-14)13(21)22)12(20)18-6-8-3-2-4-9(15)11(8)16/h2-4,10H,5-7H2,1H3,(H,18,20)(H,21,22)/t10-,14+/m0/s1
InChIKeyRKJYGBOYQQCSAH-IINYFYTJSA-N
MW332.73 g/mol
LogP2.58
Rot. Bonds3

About (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid

(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid (PubChem CID 141341383) has the molecular formula C14H15ClF2N2O3 and a molecular weight of 332.73 g/mol. Its IUPAC name is (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid
PubChem CID141341383
Molecular FormulaC14H15ClF2N2O3
Molecular Weight332.73 g/mol
Exact Mass332.07
IUPAC Name(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)O)C1
InChIInChI=1S/C14H15ClF2N2O3/c1-14(17)5-10(19(7-14)13(21)22)12(20)18-6-8-3-2-4-9(15)11(8)16/h2-4,10H,5-7H2,1H3,(H,18,20)(H,21,22)/t10-,14+/m0/s1
InChIKeyRKJYGBOYQQCSAH-IINYFYTJSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.73
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519
(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
(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid
CID 141341408
tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86673839
(2S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 130322558
tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130322658
N-[(3-chloro-2-fluorophenyl)methyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166772330
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
CID 89216505
(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)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
CID 130301599

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid (CID 141341383) is (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid is C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid?
The InChIKey is RKJYGBOYQQCSAH-IINYFYTJSA-N. The full InChI is InChI=1S/C14H15ClF2N2O3/c1-14(17)5-10(19(7-14)13(21)22)12(20)18-6-8-3-2-4-9(15)11(8)16/h2-4,10H,5-7H2,1H3,(H,18,20)(H,21,22)/t10-,14+/m0/s1.
What are the key properties of (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid has a molecular weight of 332.73 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141341383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).