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

C14H15ClF2N2O4 — CID 141341408

IUPAC(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid
SMILESCO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)O)C[C@@H]1F
InChIInChI=1S/C14H15ClF2N2O4/c1-23-12-9(16)6-19(14(21)22)11(12)13(20)18-5-7-3-2-4-8(15)10(7)17/h2-4,9,11-12H,5-6H2,1H3,(H,18,20)(H,21,22)/t9-,11-,12+/m0/s1
InChIKeyUJZSYECQPFRRJG-ZMLRMANQSA-N
MW348.73 g/mol
LogP1.81
Rot. Bonds4

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

(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid (PubChem CID 141341408) has the molecular formula C14H15ClF2N2O4 and a molecular weight of 348.73 g/mol. Its IUPAC name is (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid
PubChem CID141341408
Molecular FormulaC14H15ClF2N2O4
Molecular Weight348.73 g/mol
Exact Mass348.07
IUPAC Name(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid
SMILESCO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)O)C[C@@H]1F
InChIInChI=1S/C14H15ClF2N2O4/c1-23-12-9(16)6-19(14(21)22)11(12)13(20)18-5-7-3-2-4-8(15)10(7)17/h2-4,9,11-12H,5-6H2,1H3,(H,18,20)(H,21,22)/t9-,11-,12+/m0/s1
InChIKeyUJZSYECQPFRRJG-ZMLRMANQSA-N
XLogP1.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.73
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid
CID 141341383
tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118241549
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
tert-butyl (2R,3R,4R)-4-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 86673849
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519
(2R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 129395726
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid
CID 71009430
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 130322552
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]-2-(cyclobutylmethylamino)acetamide
CID 130299685
trans-(1R,2R)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 139576412

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid (CID 141341408) is (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid is CO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)O)C[C@@H]1F.
What is the InChIKey of (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid?
The InChIKey is UJZSYECQPFRRJG-ZMLRMANQSA-N. The full InChI is InChI=1S/C14H15ClF2N2O4/c1-23-12-9(16)6-19(14(21)22)11(12)13(20)18-5-7-3-2-4-8(15)10(7)17/h2-4,9,11-12H,5-6H2,1H3,(H,18,20)(H,21,22)/t9-,11-,12+/m0/s1.
What are the key properties of (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid?
(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid has a molecular weight of 348.73 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141341408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).