methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate

C14H17F2NO2 — CID 97357046

IUPACmethyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)C1
InChIInChI=1S/C14H17F2NO2/c1-19-13(18)12-7-14(15,16)10-17(9-12)8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1
InChIKeyCKIYAMJKCFFASD-LBPRGKRZSA-N
MW269.29 g/mol
LogP2.32
Rot. Bonds3

About methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate

methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate (PubChem CID 97357046) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
PubChem CID97357046
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Namemethyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)C1
InChIInChI=1S/C14H17F2NO2/c1-19-13(18)12-7-14(15,16)10-17(9-12)8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1
InChIKeyCKIYAMJKCFFASD-LBPRGKRZSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate
CID 177454583
[(3R)-1-benzyl-5,5-dimethylpiperidin-3-yl]carbamic acid
CID 129241403
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
N-(1-benzylpyrrolidin-3-yl)-3,3-difluoro-N-methylcyclobutane-1-carboxamide
CID 136515164
ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
CID 86328916
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
CID 101214366
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
methyl 4-[(1-benzylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 119138505
methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate
CID 164534860
ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate (CID 97357046) is methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)C1.
What is the InChIKey of methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate?
The InChIKey is CKIYAMJKCFFASD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-19-13(18)12-7-14(15,16)10-17(9-12)8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1.
What are the key properties of methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate?
methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate has a molecular weight of 269.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate is sourced from PubChem (CID 97357046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).