benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate

C14H17F2NO3 — CID 177327029

IUPACbenzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)CC(F)(F)C1
InChIInChI=1S/C14H17F2NO3/c1-19-12-7-14(15,16)10-17(8-12)13(18)20-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyACJWNACOYOIDBL-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.68
Rot. Bonds3

About benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate

benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate (PubChem CID 177327029) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
PubChem CID177327029
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namebenzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)CC(F)(F)C1
InChIInChI=1S/C14H17F2NO3/c1-19-12-7-14(15,16)10-17(8-12)13(18)20-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyACJWNACOYOIDBL-UHFFFAOYSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 71081781
benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate
CID 139343837
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate?
The IUPAC name of benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate (CID 177327029) is benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate is COC1CN(C(=O)OCc2ccccc2)CC(F)(F)C1.
What is the InChIKey of benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate?
The InChIKey is ACJWNACOYOIDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-19-12-7-14(15,16)10-17(8-12)13(18)20-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate?
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate has a molecular weight of 285.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 177327029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).