(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C14H16BrNO3 — CID 124698081

IUPAC(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)Cc2ccccc2Br)C1
InChIInChI=1S/C14H16BrNO3/c1-14(13(18)19)6-7-16(9-14)12(17)8-10-4-2-3-5-11(10)15/h2-5H,6-9H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyMEJOZFZTXAMHMI-AWEZNQCLSA-N
MW326.19 g/mol
LogP2.31
Rot. Bonds3

About (3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124698081) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is (3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124698081
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)Cc2ccccc2Br)C1
InChIInChI=1S/C14H16BrNO3/c1-14(13(18)19)6-7-16(9-14)12(17)8-10-4-2-3-5-11(10)15/h2-5H,6-9H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyMEJOZFZTXAMHMI-AWEZNQCLSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916
1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529334
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone
CID 84606484
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119257603
(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 99815343
1-(2-imidazo[1,2-a]pyridin-2-ylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146565
3-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120529395
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663
(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696026
1-[2-(2-aminophenyl)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317438

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124698081) is (3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)Cc2ccccc2Br)C1.
What is the InChIKey of (3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MEJOZFZTXAMHMI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-14(13(18)19)6-7-16(9-14)12(17)8-10-4-2-3-5-11(10)15/h2-5H,6-9H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124698081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).