(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

C13H15BrN2O3 — CID 54595787

IUPAC(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O3/c14-10-4-1-3-9(7-10)8-15-13(19)16-6-2-5-11(16)12(17)18/h1,3-4,7,11H,2,5-6,8H2,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyXLUWPWDUIWUIAW-NSHDSACASA-N
MW327.18 g/mol
LogP2.21
Rot. Bonds3

About (2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54595787) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is (2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID54595787
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O3/c14-10-4-1-3-9(7-10)8-15-13(19)16-6-2-5-11(16)12(17)18/h1,3-4,7,11H,2,5-6,8H2,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyXLUWPWDUIWUIAW-NSHDSACASA-N
XLogP2.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922791
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
1-[(3-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61204446
(2R)-1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923149
(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide
CID 120831757
(2R)-1-[(3,4-difluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922690
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61191507
(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide
CID 119042837
3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61200147

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 54595787) is (2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)NCc1cccc(Br)c1.
What is the InChIKey of (2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XLUWPWDUIWUIAW-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-4-1-3-9(7-10)8-15-13(19)16-6-2-5-11(16)12(17)18/h1,3-4,7,11H,2,5-6,8H2,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54595787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).