methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate

C11H19F2NO2 — CID 178133958

IUPACmethyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@]1(CCCC(F)F)CCCNC1
InChIInChI=1S/C11H19F2NO2/c1-16-10(15)11(5-2-4-9(12)13)6-3-7-14-8-11/h9,14H,2-8H2,1H3/t11-/m1/s1
InChIKeyBMDUOFYFKASBTL-LLVKDONJSA-N
MW235.27 g/mol
LogP1.96
Rot. Bonds5

About methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate

methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate (PubChem CID 178133958) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate
PubChem CID178133958
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Namemethyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@]1(CCCC(F)F)CCCNC1
InChIInChI=1S/C11H19F2NO2/c1-16-10(15)11(5-2-4-9(12)13)6-3-7-14-8-11/h9,14H,2-8H2,1H3/t11-/m1/s1
InChIKeyBMDUOFYFKASBTL-LLVKDONJSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-propylpiperidine-3-carboxylate
CID 56773807
N-(2,2-difluoroethyl)-3-propylpiperidine-3-carboxamide
CID 115406882
methyl (3R)-3-(2-methoxyethyl)pyrrolidine-3-carboxylate
CID 95970335
pentyl 3-propylpiperidine-3-carboxylate
CID 55166073
2-ethylhexyl 3-propylpiperidine-3-carboxylate
CID 63540459
3-(4-methoxybutyl)piperidine-3-carboxylic acid
CID 104648540
2-methylpropyl 3-ethylpiperidine-3-carboxylate
CID 63137680
4-(1-methoxycarbonylcyclopentyl)butanoic acid
CID 139435160
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722
3-ethyl-N-heptan-2-ylpiperidine-3-carboxamide
CID 63130413
3,3-dimethylbutyl 3-propylpiperidine-3-carboxylate
CID 66225091
methyl (3R)-3-hydroxypiperidine-3-carboxylate
CID 86334558

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate (CID 178133958) is methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate is COC(=O)[C@]1(CCCC(F)F)CCCNC1.
What is the InChIKey of methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate?
The InChIKey is BMDUOFYFKASBTL-LLVKDONJSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-16-10(15)11(5-2-4-9(12)13)6-3-7-14-8-11/h9,14H,2-8H2,1H3/t11-/m1/s1.
What are the key properties of methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate?
methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate has a molecular weight of 235.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate is sourced from PubChem (CID 178133958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).