ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate

C16H20FNO3 — CID 79765192

IUPACethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(C)cc2F)C1
InChIInChI=1S/C16H20FNO3/c1-3-21-16(20)12-5-4-8-18(10-12)15(19)13-7-6-11(2)9-14(13)17/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyRQYRMYQSUIQCTQ-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.55
Rot. Bonds3

About ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate

ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate (PubChem CID 79765192) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
PubChem CID79765192
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nameethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(C)cc2F)C1
InChIInChI=1S/C16H20FNO3/c1-3-21-16(20)12-5-4-8-18(10-12)15(19)13-7-6-11(2)9-14(13)17/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyRQYRMYQSUIQCTQ-UHFFFAOYSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.55
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 (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
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
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate (CID 79765192) is ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(C)cc2F)C1.
What is the InChIKey of ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate?
The InChIKey is RQYRMYQSUIQCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-3-21-16(20)12-5-4-8-18(10-12)15(19)13-7-6-11(2)9-14(13)17/h6-7,9,12H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate?
ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 79765192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).