ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate

C15H17F2NO3 — CID 81338657

IUPACethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C15H17F2NO3/c1-2-21-15(20)10-4-3-7-18(9-10)14(19)12-6-5-11(16)8-13(12)17/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1
InChIKeyUPXGINQLEWMQSA-SNVBAGLBSA-N
MW297.30 g/mol
LogP2.38
Rot. Bonds3

About ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate

ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate (PubChem CID 81338657) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
PubChem CID81338657
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Nameethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C15H17F2NO3/c1-2-21-15(20)10-4-3-7-18(9-10)14(19)12-6-5-11(16)8-13(12)17/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1
InChIKeyUPXGINQLEWMQSA-SNVBAGLBSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
CID 79765192
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126
ethyl (3R)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 51939226
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate (CID 81338657) is ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is UPXGINQLEWMQSA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-2-21-15(20)10-4-3-7-18(9-10)14(19)12-6-5-11(16)8-13(12)17/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate?
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 297.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 81338657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).