(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid

C14H16BrNO3 — CID 81125596

IUPAC(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1c(Br)cccc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H16BrNO3/c1-9-11(5-2-6-12(9)15)13(17)16-7-3-4-10(8-16)14(18)19/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyIICMCPSNCNJEKV-JTQLQIEISA-N
MW326.19 g/mol
LogP2.69
Rot. Bonds2

About (3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid

(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 81125596) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is (3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
PubChem CID81125596
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1c(Br)cccc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H16BrNO3/c1-9-11(5-2-6-12(9)15)13(17)16-7-3-4-10(8-16)14(18)19/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyIICMCPSNCNJEKV-JTQLQIEISA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
1-(2-amino-3-bromobenzoyl)piperidine-3-carboxylic acid
CID 110451179
(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 107949380
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
1-(2-hydroxy-3-methoxybenzoyl)piperidine-3-carboxylic acid
CID 24705711

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid (CID 81125596) is (3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid is Cc1c(Br)cccc1C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is IICMCPSNCNJEKV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-11(5-2-6-12(9)15)13(17)16-7-3-4-10(8-16)14(18)19/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81125596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).