tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate

C11H19F2NO3 — CID 54772387

IUPACtert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)CC(F)(F)C1
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-5-8(6-15)4-11(12,13)7-14/h8,15H,4-7H2,1-3H3
InChIKeyDKUMSJHVAJEAQF-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.87
Rot. Bonds1

About tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 54772387) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID54772387
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)CC(F)(F)C1
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-5-8(6-15)4-11(12,13)7-14/h8,15H,4-7H2,1-3H3
InChIKeyDKUMSJHVAJEAQF-UHFFFAOYSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(tert-Butoxycarbonyl)-4-(2-hydroxyethyl)piperidine
CID 854140
tert-Butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 1514447
tert-Butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 1514448
(3R,4R)-rel-tert-Butyl 3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 60165860
1-Piperidinecarboxylic acid, 3,3-difluoro-4-(hydroxymethyl)-, 1,1-dimethylethyl ester
CID 72207348
tert-Butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
CID 49759209
Tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate
CID 53302076
Tert-butyl 4-(1-fluoro-2-hydroxyethyl)piperidine-1-carboxylate
CID 53302308
Tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate
CID 54070328
tert-Butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate
CID 56932106
Tert-butyl 3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 67239806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate (CID 54772387) is tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO)CC(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is DKUMSJHVAJEAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-5-8(6-15)4-11(12,13)7-14/h8,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 54772387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).