ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate

C15H19F2NO2 — CID 764426

IUPACethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C15H19F2NO2/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-13(16)14(17)9-11/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyKGTXKPGNEMBPGB-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.74
Rot. Bonds4

About ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate

ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 764426) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
PubChem CID764426
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C15H19F2NO2/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-13(16)14(17)9-11/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyKGTXKPGNEMBPGB-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(3-phenyl-2-propen-1-yl)-4-piperidinecarboxylate
CID 782814
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride
CID 2723880
Ethyl 1-(4-biphenylylmethyl)-4-piperidinecarboxylate
CID 765234
Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate
CID 419705
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
Ethyl 1-(2-chloro-6-fluorobenzyl)-4-piperidinecarboxylate
CID 723339
Ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 764039
Methyl 1-(4-methylbenzyl)-4-piperidinecarboxylate
CID 1475086
Ethyl 1-(2,4-difluorobenzyl)-4-piperidinecarboxylate
CID 2056099
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate (CID 764426) is ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is KGTXKPGNEMBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-13(16)14(17)9-11/h3-4,9,12H,2,5-8,10H2,1H3.
What are the key properties of ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate?
ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 764426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).