ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate

C15H17BrFNO3 — CID 106548126

IUPACethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(Br)c2F)C1
InChIInChI=1S/C15H17BrFNO3/c1-2-21-15(20)10-5-4-8-18(9-10)14(19)11-6-3-7-12(16)13(11)17/h3,6-7,10H,2,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeySFWMTIOGBYTXFN-SNVBAGLBSA-N
MW358.21 g/mol
LogP3.00
Rot. Bonds3

About ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate

ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate (PubChem CID 106548126) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
PubChem CID106548126
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Nameethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(Br)c2F)C1
InChIInChI=1S/C15H17BrFNO3/c1-2-21-15(20)10-5-4-8-18(9-10)14(19)11-6-3-7-12(16)13(11)17/h3,6-7,10H,2,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeySFWMTIOGBYTXFN-SNVBAGLBSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 107949380
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
CID 79765192
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate (CID 106548126) is ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(Br)c2F)C1.
What is the InChIKey of ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is SFWMTIOGBYTXFN-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-2-21-15(20)10-5-4-8-18(9-10)14(19)11-6-3-7-12(16)13(11)17/h3,6-7,10H,2,4-5,8-9H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate?
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 358.21 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 106548126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).