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

C13H13BrFNO3 — CID 107949380

IUPAC(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cccc(Br)c2F)C1
InChIInChI=1S/C13H13BrFNO3/c14-10-5-1-4-9(11(10)15)12(17)16-6-2-3-8(7-16)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)/t8-/m0/s1
InChIKeyYTZMNBQJBBREMO-QMMMGPOBSA-N
MW330.15 g/mol
LogP2.53
Rot. Bonds2

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

(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid (PubChem CID 107949380) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is (3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
PubChem CID107949380
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cccc(Br)c2F)C1
InChIInChI=1S/C13H13BrFNO3/c14-10-5-1-4-9(11(10)15)12(17)16-6-2-3-8(7-16)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)/t8-/m0/s1
InChIKeyYTZMNBQJBBREMO-QMMMGPOBSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
1-(2-amino-3-bromobenzoyl)piperidine-3-carboxylic acid
CID 110451179
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 106544396
1-(5-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 24710129
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid (CID 107949380) is (3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2cccc(Br)c2F)C1.
What is the InChIKey of (3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is YTZMNBQJBBREMO-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c14-10-5-1-4-9(11(10)15)12(17)16-6-2-3-8(7-16)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 330.15 g/mol, XLogP of 2.53, 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-fluorobenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 107949380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).