(2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H15BrN2O4 — CID 82859934

IUPAC(2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(NC(=O)N2CCC[C@H]2C(=O)O)ccc1Br
InChIInChI=1S/C13H15BrN2O4/c1-20-11-7-8(4-5-9(11)14)15-13(19)16-6-2-3-10(16)12(17)18/h4-5,7,10H,2-3,6H2,1H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyWBKJSTCSOYMLFM-JTQLQIEISA-N
MW343.18 g/mol
LogP2.54
Rot. Bonds3

About (2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 82859934) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is (2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID82859934
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name(2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(NC(=O)N2CCC[C@H]2C(=O)O)ccc1Br
InChIInChI=1S/C13H15BrN2O4/c1-20-11-7-8(4-5-9(11)14)15-13(19)16-6-2-3-10(16)12(17)18/h4-5,7,10H,2-3,6H2,1H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyWBKJSTCSOYMLFM-JTQLQIEISA-N
XLogP2.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(4-fluoro-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104979945
1-[(3-bromo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63334627
(2R)-1-[(4-bromo-3-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79006578
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
CID 107614585
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61191507
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 40639332
(2S)-1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185659
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 82859934) is (2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is COc1cc(NC(=O)N2CCC[C@H]2C(=O)O)ccc1Br.
What is the InChIKey of (2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WBKJSTCSOYMLFM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-20-11-7-8(4-5-9(11)14)15-13(19)16-6-2-3-10(16)12(17)18/h4-5,7,10H,2-3,6H2,1H3,(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82859934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).