(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

C13H15BrFNO2 — CID 114086257

IUPAC(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2Br)C[C@H]1C(=O)O
InChIInChI=1S/C13H15BrFNO2/c1-8-5-16(7-11(8)13(17)18)6-9-2-3-10(15)4-12(9)14/h2-4,8,11H,5-7H2,1H3,(H,17,18)/t8-,11-/m1/s1
InChIKeyIXJMMPNOPPYEJK-LDYMZIIASA-N
MW316.17 g/mol
LogP2.74
Rot. Bonds3

About (3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114086257) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is (3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114086257
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2Br)C[C@H]1C(=O)O
InChIInChI=1S/C13H15BrFNO2/c1-8-5-16(7-11(8)13(17)18)6-9-2-3-10(15)4-12(9)14/h2-4,8,11H,5-7H2,1H3,(H,17,18)/t8-,11-/m1/s1
InChIKeyIXJMMPNOPPYEJK-LDYMZIIASA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086279
(3S,4S)-1-[(3-bromo-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120695
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 103898107
1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65065652
methyl 1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346201
(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide
CID 128983034
3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66371349
1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 102845048
4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 65065655
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
1-[(2-bromo-4-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165132

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 114086257) is (3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(Cc2ccc(F)cc2Br)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IXJMMPNOPPYEJK-LDYMZIIASA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-8-5-16(7-11(8)13(17)18)6-9-2-3-10(15)4-12(9)14/h2-4,8,11H,5-7H2,1H3,(H,17,18)/t8-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114086257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).