(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide

C13H14ClFN2O3 — CID 128983598

IUPAC(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H14ClFN2O3/c1-20-8-5-11(12(16)18)17(6-8)13(19)9-3-2-7(15)4-10(9)14/h2-4,8,11H,5-6H2,1H3,(H2,16,18)/t8-,11-/m0/s1
InChIKeyYDIRPAJCWLYNEX-KWQFWETISA-N
MW300.72 g/mol
LogP1.19
Rot. Bonds3

About (2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide (PubChem CID 128983598) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is (2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
PubChem CID128983598
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H14ClFN2O3/c1-20-8-5-11(12(16)18)17(6-8)13(19)9-3-2-7(15)4-10(9)14/h2-4,8,11H,5-6H2,1H3,(H2,16,18)/t8-,11-/m0/s1
InChIKeyYDIRPAJCWLYNEX-KWQFWETISA-N
XLogP1.19
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985191
1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61157060
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128984131
(2S,4S)-1-(4-fluoro-3-methoxybenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983612
1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16774023
(2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide
CID 128983742
(2S,4S)-1-(7-fluoro-4-methoxy-1H-indole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983867
methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 1480329
(2S,4S)-4-methoxy-1-(3-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 128984241
(2S,4S)-1-(1,3-dimethylpyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983796
1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 103932758
(2-chloro-4-fluorophenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616295

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide (CID 128983598) is (2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of (2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is YDIRPAJCWLYNEX-KWQFWETISA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c1-20-8-5-11(12(16)18)17(6-8)13(19)9-3-2-7(15)4-10(9)14/h2-4,8,11H,5-6H2,1H3,(H2,16,18)/t8-,11-/m0/s1.
What are the key properties of (2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 300.72 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 128983598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).