(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid

C14H14ClN3O4 — CID 59754294

IUPAC(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1c(NC(=O)N2CC[C@H](O)[C@H]2C(=O)O)ccc(C#N)c1Cl
InChIInChI=1S/C14H14ClN3O4/c1-7-9(3-2-8(6-16)11(7)15)17-14(22)18-5-4-10(19)12(18)13(20)21/h2-3,10,12,19H,4-5H2,1H3,(H,17,22)(H,20,21)/t10-,12-/m0/s1
InChIKeyVQJASNJGMYIPPJ-JQWIXIFHSA-N
MW323.74 g/mol
LogP1.57
Rot. Bonds2

About (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid

(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 59754294) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID59754294
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1c(NC(=O)N2CC[C@H](O)[C@H]2C(=O)O)ccc(C#N)c1Cl
InChIInChI=1S/C14H14ClN3O4/c1-7-9(3-2-8(6-16)11(7)15)17-14(22)18-5-4-10(19)12(18)13(20)21/h2-3,10,12,19H,4-5H2,1H3,(H,17,22)(H,20,21)/t10-,12-/m0/s1
InChIKeyVQJASNJGMYIPPJ-JQWIXIFHSA-N
XLogP1.57
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
CID 59754269
methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 59754306
3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 73009906
(2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 70946245
1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781746
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 59754308
1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122087279
1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107799927
4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid
CID 69018993
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 146027208

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid (CID 59754294) is (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid is Cc1c(NC(=O)N2CC[C@H](O)[C@H]2C(=O)O)ccc(C#N)c1Cl.
What is the InChIKey of (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VQJASNJGMYIPPJ-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-7-9(3-2-8(6-16)11(7)15)17-14(22)18-5-4-10(19)12(18)13(20)21/h2-3,10,12,19H,4-5H2,1H3,(H,17,22)(H,20,21)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 323.74 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59754294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).