1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid

C16H20BrNO3 — CID 81110769

IUPAC1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cc(C)ccc2Br)CC1
InChIInChI=1S/C16H20BrNO3/c1-3-16(15(20)21)6-8-18(9-7-16)14(19)12-10-11(2)4-5-13(12)17/h4-5,10H,3,6-9H2,1-2H3,(H,20,21)
InChIKeyBMSMQEDGKYPUMM-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.47
Rot. Bonds3

About 1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid

1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid (PubChem CID 81110769) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid
PubChem CID81110769
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cc(C)ccc2Br)CC1
InChIInChI=1S/C16H20BrNO3/c1-3-16(15(20)21)6-8-18(9-7-16)14(19)12-10-11(2)4-5-13(12)17/h4-5,10H,3,6-9H2,1-2H3,(H,20,21)
InChIKeyBMSMQEDGKYPUMM-UHFFFAOYSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492
1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81110144
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258
(2-bromo-5-methylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 81110133
1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145288
1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 81110700
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029315
(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 80974460
(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81117829
(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 81002288

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid (CID 81110769) is 1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2cc(C)ccc2Br)CC1.
What is the InChIKey of 1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is BMSMQEDGKYPUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-3-16(15(20)21)6-8-18(9-7-16)14(19)12-10-11(2)4-5-13(12)17/h4-5,10H,3,6-9H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid?
1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 81110769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).