(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone

C13H16BrNO — CID 40543984

IUPAC(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c1-10-5-2-3-8-15(10)13(16)11-6-4-7-12(14)9-11/h4,6-7,9-10H,2-3,5,8H2,1H3/t10-/m0/s1
InChIKeyYJXGBHLNEOZAFU-JTQLQIEISA-N
MW282.18 g/mol
LogP3.46
Rot. Bonds1

About (3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone

(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone (PubChem CID 40543984) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
PubChem CID40543984
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c1-10-5-2-3-8-15(10)13(16)11-6-4-7-12(14)9-11/h4,6-7,9-10H,2-3,5,8H2,1H3/t10-/m0/s1
InChIKeyYJXGBHLNEOZAFU-JTQLQIEISA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
methyl (2R)-1-(3-bromobenzoyl)piperidine-2-carboxylate
CID 79833087
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
N-[3-(2-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 2937708
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
[3-(methylamino)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 83625399
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
(3-bromo-5-chlorophenyl)-(2-methylazepan-1-yl)methanone
CID 114019994
[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448
(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
CID 63393628
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 78960096

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone (CID 40543984) is (3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone is C[C@H]1CCCCN1C(=O)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The InChIKey is YJXGBHLNEOZAFU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10-5-2-3-8-15(10)13(16)11-6-4-7-12(14)9-11/h4,6-7,9-10H,2-3,5,8H2,1H3/t10-/m0/s1.
What are the key properties of (3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone has a molecular weight of 282.18 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 40543984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).