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

C15H19F2NO2 — CID 763085

IUPACethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H19F2NO2/c1-2-20-15(19)12-4-3-7-18(10-12)9-11-5-6-13(16)14(17)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-/m1/s1
InChIKeyJVHDHWVQQPWGLP-GFCCVEGCSA-N
MW283.32 g/mol
LogP2.74
Rot. Bonds4

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

ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 763085) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID763085
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H19F2NO2/c1-2-20-15(19)12-4-3-7-18(10-12)9-11-5-6-13(16)14(17)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-/m1/s1
InChIKeyJVHDHWVQQPWGLP-GFCCVEGCSA-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-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
1-[(3,4-difluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 2838224
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
CID 92984931
ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
CID 106270387
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376817

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate (CID 763085) is ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is JVHDHWVQQPWGLP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-2-20-15(19)12-4-3-7-18(10-12)9-11-5-6-13(16)14(17)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-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 (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 763085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).