1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid

C14H15BrClNO3 — CID 107938401

IUPAC1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2cc(Cl)cc(Br)c2)C1C(=O)O
InChIInChI=1S/C14H15BrClNO3/c1-8-3-2-4-17(12(8)14(19)20)13(18)9-5-10(15)7-11(16)6-9/h5-8,12H,2-4H2,1H3,(H,19,20)
InChIKeyLPOBEXOXZCXKFB-UHFFFAOYSA-N
MW360.64 g/mol
LogP3.43
Rot. Bonds2

About 1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid

1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid (PubChem CID 107938401) has the molecular formula C14H15BrClNO3 and a molecular weight of 360.64 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
PubChem CID107938401
Molecular FormulaC14H15BrClNO3
Molecular Weight360.64 g/mol
Exact Mass358.99
IUPAC Name1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2cc(Cl)cc(Br)c2)C1C(=O)O
InChIInChI=1S/C14H15BrClNO3/c1-8-3-2-4-17(12(8)14(19)20)13(18)9-5-10(15)7-11(16)6-9/h5-8,12H,2-4H2,1H3,(H,19,20)
InChIKeyLPOBEXOXZCXKFB-UHFFFAOYSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-5-chlorophenyl)-(2-methylazepan-1-yl)methanone
CID 114019994
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 107939107
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107069435
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402
(3-bromo-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110407354
1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
1-(2-chloro-4,5-difluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069594
1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
CID 107068830
(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107940961
1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107068936

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid (CID 107938401) is 1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)c2cc(Cl)cc(Br)c2)C1C(=O)O.
What is the InChIKey of 1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
The InChIKey is LPOBEXOXZCXKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO3/c1-8-3-2-4-17(12(8)14(19)20)13(18)9-5-10(15)7-11(16)6-9/h5-8,12H,2-4H2,1H3,(H,19,20).
What are the key properties of 1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid has a molecular weight of 360.64 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107938401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).