tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate

C12H21F2NO3 — CID 134177579

IUPACtert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COC(F)F
InChIInChI=1S/C12H21F2NO3/c1-12(2,3)18-11(16)15-7-5-4-6-9(15)8-17-10(13)14/h9-10H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyBIZCUYFQNDQLGO-VIFPVBQESA-N
MW265.30 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate

tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate (PubChem CID 134177579) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate
PubChem CID134177579
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Nametert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COC(F)F
InChIInChI=1S/C12H21F2NO3/c1-12(2,3)18-11(16)15-7-5-4-6-9(15)8-17-10(13)14/h9-10H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyBIZCUYFQNDQLGO-VIFPVBQESA-N
XLogP3.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(trifluoromethoxymethyl)piperidine-1-carboxylate
CID 54772419
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-[(1,1-difluoropropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246836
tert-butyl 2-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylate
CID 143813318
tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 170987946
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate (CID 134177579) is tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1COC(F)F.
What is the InChIKey of tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate?
The InChIKey is BIZCUYFQNDQLGO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-12(2,3)18-11(16)15-7-5-4-6-9(15)8-17-10(13)14/h9-10H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate has a molecular weight of 265.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 134177579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).