methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate

C15H19F2NO2 — CID 155905301

IUPACmethyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC[C@@H](c2ccc(C(C)(F)F)cc2)C1
InChIInChI=1S/C15H19F2NO2/c1-15(16,17)13-5-3-10(4-6-13)11-7-12(9-18-8-11)14(19)20-2/h3-6,11-12,18H,7-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyLELBVJZQFJTGAQ-NWDGAFQWSA-N
MW283.32 g/mol
LogP2.66
Rot. Bonds3

About methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate

methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate (PubChem CID 155905301) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate
PubChem CID155905301
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC[C@@H](c2ccc(C(C)(F)F)cc2)C1
InChIInChI=1S/C15H19F2NO2/c1-15(16,17)13-5-3-10(4-6-13)11-7-12(9-18-8-11)14(19)20-2/h3-6,11-12,18H,7-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyLELBVJZQFJTGAQ-NWDGAFQWSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-phenylpiperidine-3-carboxylate;hydrochloride
CID 91798805
methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 97053978
methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 99942672
methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534880
methyl 5-(3,5-dimethoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798796
methyl (3R,5R)-5-(3-methoxyphenyl)piperidine-3-carboxylate
CID 99942655
ethane;methyl 1-[2-[4-(azetidin-3-yl)phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534879
methyl (3R,5R)-5-(2-fluorophenyl)piperidine-3-carboxylate
CID 96581577
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl (3R,5R)-5-(2-methoxyphenyl)piperidine-3-carboxylate
CID 99942730
methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate
CID 99942732
methyl 5-tert-butylpiperidine-3-carboxylate;hydrochloride
CID 167994766

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate (CID 155905301) is methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate is COC(=O)[C@H]1CNC[C@@H](c2ccc(C(C)(F)F)cc2)C1.
What is the InChIKey of methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is LELBVJZQFJTGAQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-15(16,17)13-5-3-10(4-6-13)11-7-12(9-18-8-11)14(19)20-2/h3-6,11-12,18H,7-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate?
methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 155905301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).