ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate

C15H17ClFNO3 — CID 81338377

IUPACethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C15H17ClFNO3/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-/m0/s1
InChIKeyBAXLKRGWJQOIIE-JTQLQIEISA-N
MW313.76 g/mol
LogP2.89
Rot. Bonds3

About ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate

ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate (PubChem CID 81338377) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
PubChem CID81338377
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Nameethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C15H17ClFNO3/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-/m0/s1
InChIKeyBAXLKRGWJQOIIE-JTQLQIEISA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3S)-1-(4-chloropyridine-3-carbonyl)piperidine-3-carboxylate
CID 103873858
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate (CID 81338377) is ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(Cl)c2F)C1.
What is the InChIKey of ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is BAXLKRGWJQOIIE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17ClFNO3/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-/m0/s1.
What are the key properties of ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate?
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 313.76 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 81338377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).