(2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid

C13H14ClFN2O3 — CID 118765410

IUPAC(2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1C[C@H](NC(=O)c2ccc(Cl)cc2F)C[C@H]1C(=O)O
InChIInChI=1S/C13H14ClFN2O3/c1-17-6-8(5-11(17)13(19)20)16-12(18)9-3-2-7(14)4-10(9)15/h2-4,8,11H,5-6H2,1H3,(H,16,18)(H,19,20)/t8-,11+/m1/s1
InChIKeyHVCBLZNNLZAOPT-KCJUWKMLSA-N
MW300.72 g/mol
LogP1.37
Rot. Bonds3

About (2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid

(2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 118765410) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is (2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid
PubChem CID118765410
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name(2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1C[C@H](NC(=O)c2ccc(Cl)cc2F)C[C@H]1C(=O)O
InChIInChI=1S/C13H14ClFN2O3/c1-17-6-8(5-11(17)13(19)20)16-12(18)9-3-2-7(14)4-10(9)15/h2-4,8,11H,5-6H2,1H3,(H,16,18)(H,19,20)/t8-,11+/m1/s1
InChIKeyHVCBLZNNLZAOPT-KCJUWKMLSA-N
XLogP1.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-cycloheptyl-2-fluorobenzamide
CID 26002204
4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide
CID 51947867
N-(4-aminocyclohexyl)-4-chloro-2-fluorobenzamide
CID 62313125
4-chloro-N-(1-cyclopropylpiperidin-4-yl)-2-fluorobenzamide
CID 46548528
(2S,4S)-1-methyl-4-[(2-morpholin-4-ylbenzoyl)amino]pyrrolidine-2-carboxylic acid
CID 118763707
cis-(1R,3S)-3-[(5-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321337
cis-(1R,3S)-3-[(2-fluoro-4-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114173210
1-(4-chloro-2-fluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421066
2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949515
3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791065
3-[(4-chloro-2-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66031335
2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
CID 119067669

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid (CID 118765410) is (2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid is CN1C[C@H](NC(=O)c2ccc(Cl)cc2F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is HVCBLZNNLZAOPT-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c1-17-6-8(5-11(17)13(19)20)16-12(18)9-3-2-7(14)4-10(9)15/h2-4,8,11H,5-6H2,1H3,(H,16,18)(H,19,20)/t8-,11+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 300.72 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118765410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).