methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate

C14H15BrFNO3 — CID 103733467

IUPACmethyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2c(F)cccc2Br)C1
InChIInChI=1S/C14H15BrFNO3/c1-20-14(19)9-4-3-7-17(8-9)13(18)12-10(15)5-2-6-11(12)16/h2,5-6,9H,3-4,7-8H2,1H3/t9-/m0/s1
InChIKeyPAHONMZCFXFKQX-VIFPVBQESA-N
MW344.18 g/mol
LogP2.61
Rot. Bonds2

About methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate

methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate (PubChem CID 103733467) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate
PubChem CID103733467
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Namemethyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2c(F)cccc2Br)C1
InChIInChI=1S/C14H15BrFNO3/c1-20-14(19)9-4-3-7-17(8-9)13(18)12-10(15)5-2-6-11(12)16/h2,5-6,9H,3-4,7-8H2,1H3/t9-/m0/s1
InChIKeyPAHONMZCFXFKQX-VIFPVBQESA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-6-fluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103733511
1-(2-bromo-6-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 103733703
N-(2-aminoethyl)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119482140
1-(2-fluoro-6-methoxybenzoyl)piperidine-3-carboxylic acid
CID 65432629
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115722507
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126
(2-fluoro-6-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 65432499
methyl (3S)-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylate
CID 78919789

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate (CID 103733467) is methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2c(F)cccc2Br)C1.
What is the InChIKey of methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is PAHONMZCFXFKQX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15BrFNO3/c1-20-14(19)9-4-3-7-17(8-9)13(18)12-10(15)5-2-6-11(12)16/h2,5-6,9H,3-4,7-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate?
methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 344.18 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 103733467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).