(2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H14BrClN2O4 — CID 104724781

IUPAC(2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(Br)c(NC(=O)N2CC(O)C[C@H]2C(=O)O)cc1Cl
InChIInChI=1S/C13H14BrClN2O4/c1-6-2-8(14)10(4-9(6)15)16-13(21)17-5-7(18)3-11(17)12(19)20/h2,4,7,11,18H,3,5H2,1H3,(H,16,21)(H,19,20)/t7?,11-/m0/s1
InChIKeyPTGXEPBNGSJYJD-QRIDDKLISA-N
MW377.62 g/mol
LogP2.46
Rot. Bonds2

About (2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 104724781) has the molecular formula C13H14BrClN2O4 and a molecular weight of 377.62 g/mol. Its IUPAC name is (2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID104724781
Molecular FormulaC13H14BrClN2O4
Molecular Weight377.62 g/mol
Exact Mass375.98
IUPAC Name(2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(Br)c(NC(=O)N2CC(O)C[C@H]2C(=O)O)cc1Cl
InChIInChI=1S/C13H14BrClN2O4/c1-6-2-8(14)10(4-9(6)15)16-13(21)17-5-7(18)3-11(17)12(19)20/h2,4,7,11,18H,3,5H2,1H3,(H,16,21)(H,19,20)/t7?,11-/m0/s1
InChIKeyPTGXEPBNGSJYJD-QRIDDKLISA-N
XLogP2.46
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2,5-dichloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104727758
4-hydroxy-1-[(2,4,5-trichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61182258
1-[(2,5-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61468472
(2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61194614
(2S)-4-hydroxy-1-[(2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61196296
(2S)-1-[(2,5-difluoro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103586807
(2S,4R)-1-[(4-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843203
(2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000168
(2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107792188
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
(2R,4R)-1-[(3-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999655
(2S)-1-[(2,6-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107601792

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 104724781) is (2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is Cc1cc(Br)c(NC(=O)N2CC(O)C[C@H]2C(=O)O)cc1Cl.
What is the InChIKey of (2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is PTGXEPBNGSJYJD-QRIDDKLISA-N. The full InChI is InChI=1S/C13H14BrClN2O4/c1-6-2-8(14)10(4-9(6)15)16-13(21)17-5-7(18)3-11(17)12(19)20/h2,4,7,11,18H,3,5H2,1H3,(H,16,21)(H,19,20)/t7?,11-/m0/s1.
What are the key properties of (2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 377.62 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104724781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).