(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

C13H17BrClFN2O — CID 119312640

IUPAC(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCN(Cc1cc(Br)ccc1F)C(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C13H16BrFN2O.ClH/c1-17(13(18)12-3-2-6-16-12)8-9-7-10(14)4-5-11(9)15;/h4-5,7,12,16H,2-3,6,8H2,1H3;1H/t12-;/m0./s1
InChIKeyVBEXYABAMMFYQR-YDALLXLXSA-N
MW351.65 g/mol
LogP2.72
Rot. Bonds3

About (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119312640) has the molecular formula C13H17BrClFN2O and a molecular weight of 351.65 g/mol. Its IUPAC name is (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID119312640
Molecular FormulaC13H17BrClFN2O
Molecular Weight351.65 g/mol
Exact Mass350.02
IUPAC Name(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCN(Cc1cc(Br)ccc1F)C(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C13H16BrFN2O.ClH/c1-17(13(18)12-3-2-6-16-12)8-9-7-10(14)4-5-11(9)15;/h4-5,7,12,16H,2-3,6,8H2,1H3;1H/t12-;/m0./s1
InChIKeyVBEXYABAMMFYQR-YDALLXLXSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.65
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-methylphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 115159785
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpiperidine-2-carboxamide;hydrochloride
CID 119312649
N-[(2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 42890905
(3R)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 124592944
(2R)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103808029
(2S)-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 61164507
(2S)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119682587
N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 60945392
(2S)-N-[(3,4-difluorophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119717254
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120629624
(2S)-N-[(3-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119717187
2-(5-bromo-2-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547913

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 119312640) is (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is CN(Cc1cc(Br)ccc1F)C(=O)[C@@H]1CCCN1.Cl.
What is the InChIKey of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is VBEXYABAMMFYQR-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16BrFN2O.ClH/c1-17(13(18)12-3-2-6-16-12)8-9-7-10(14)4-5-11(9)15;/h4-5,7,12,16H,2-3,6,8H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 351.65 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119312640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).