(2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate

C20H20BrNO3 — CID 2563951

IUPAC(2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate
SMILESCc1ccccc1C(=O)N1CCC(C(=O)Oc2ccccc2Br)CC1
InChIInChI=1S/C20H20BrNO3/c1-14-6-2-3-7-16(14)19(23)22-12-10-15(11-13-22)20(24)25-18-9-5-4-8-17(18)21/h2-9,15H,10-13H2,1H3
InChIKeyAVOBCWRUHDFCEN-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.22
Rot. Bonds3

About (2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate

(2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate (PubChem CID 2563951) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is (2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate
PubChem CID2563951
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name(2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate
SMILESCc1ccccc1C(=O)N1CCC(C(=O)Oc2ccccc2Br)CC1
InChIInChI=1S/C20H20BrNO3/c1-14-6-2-3-7-16(14)19(23)22-12-10-15(11-13-22)20(24)25-18-9-5-4-8-17(18)21/h2-9,15H,10-13H2,1H3
InChIKeyAVOBCWRUHDFCEN-UHFFFAOYSA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739829
(2,6-dimethylphenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
CID 55430074
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
[4-(2-methoxyphenyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 2728064
[4-(2-bromophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 113079338
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(4-aminopiperidin-1-yl)-(2-methylphenyl)methanone;hydrochloride
CID 119372796
[2-(tert-butylamino)-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739854
methyl 1-(2-fluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 80719245
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 3152307
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 8940347
methyl 1-(2-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 60682146

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate?
The IUPAC name of (2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate (CID 2563951) is (2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate is Cc1ccccc1C(=O)N1CCC(C(=O)Oc2ccccc2Br)CC1.
What is the InChIKey of (2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate?
The InChIKey is AVOBCWRUHDFCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-14-6-2-3-7-16(14)19(23)22-12-10-15(11-13-22)20(24)25-18-9-5-4-8-17(18)21/h2-9,15H,10-13H2,1H3.
What are the key properties of (2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate?
(2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate has a molecular weight of 402.29 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 1-(2-methylbenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 2563951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).