(3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide

C13H17BrN2O2 — CID 81140921

IUPAC(3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(Br)cc1NC(=O)[C@H]1CCCNC1
InChIInChI=1S/C13H17BrN2O2/c1-18-12-5-4-10(14)7-11(12)16-13(17)9-3-2-6-15-8-9/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyXMUWIWVTKDWIGK-VIFPVBQESA-N
MW313.19 g/mol
LogP2.40
Rot. Bonds3

About (3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide

(3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide (PubChem CID 81140921) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide
PubChem CID81140921
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(Br)cc1NC(=O)[C@H]1CCCNC1
InChIInChI=1S/C13H17BrN2O2/c1-18-12-5-4-10(14)7-11(12)16-13(17)9-3-2-6-15-8-9/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyXMUWIWVTKDWIGK-VIFPVBQESA-N
XLogP2.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 63006028
N-(5-bromo-2-methoxyphenyl)piperidine-4-carboxamide
CID 54967697
N-(5-bromo-2-methoxyphenyl)cyclooctanecarboxamide
CID 65018183
(3S)-N-(5-acetamido-2-methoxyphenyl)piperidine-3-carboxamide
CID 81119809
(3R)-N-(2,5-dibromophenyl)piperidine-3-carboxamide
CID 81124356
(3S)-N-(5-bromo-2-hydroxyphenyl)piperidine-3-carboxamide
CID 81135195
N-(5-fluoro-2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 119336082
(3S)-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]piperidine-3-carboxamide
CID 81119695
N-(5-chloro-2,4-dimethoxyphenyl)piperidine-3-carboxamide;hydrochloride
CID 119265918
N-(4,5-dimethoxy-2-methylphenyl)piperidine-3-carboxamide
CID 43708041
N-(4-bromo-2-chlorophenyl)piperidine-3-carboxamide
CID 43347399
(2S,4S)-N-(5-bromo-2-methoxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120623124

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide (CID 81140921) is (3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide is COc1ccc(Br)cc1NC(=O)[C@H]1CCCNC1.
What is the InChIKey of (3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide?
The InChIKey is XMUWIWVTKDWIGK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-18-12-5-4-10(14)7-11(12)16-13(17)9-3-2-6-15-8-9/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide?
(3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide has a molecular weight of 313.19 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 81140921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).