tert-butyl 2,3-difluoropiperidine-4-carboxylate

C10H17F2NO2 — CID 174643819

IUPACtert-butyl 2,3-difluoropiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCNC(F)C1F
InChIInChI=1S/C10H17F2NO2/c1-10(2,3)15-9(14)6-4-5-13-8(12)7(6)11/h6-8,13H,4-5H2,1-3H3
InChIKeyATVPVOLQSWVHQM-UHFFFAOYSA-N
MW221.25 g/mol
LogP1.57
Rot. Bonds1

About tert-butyl 2,3-difluoropiperidine-4-carboxylate

tert-butyl 2,3-difluoropiperidine-4-carboxylate (PubChem CID 174643819) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is tert-butyl 2,3-difluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-difluoropiperidine-4-carboxylate
PubChem CID174643819
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Nametert-butyl 2,3-difluoropiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCNC(F)C1F
InChIInChI=1S/C10H17F2NO2/c1-10(2,3)15-9(14)6-4-5-13-8(12)7(6)11/h6-8,13H,4-5H2,1-3H3
InChIKeyATVPVOLQSWVHQM-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-piperidinecarboxylate
CID 70770
Tert-butyl Piperidine-4-carboxylate
CID 1512676
Piperidine-4-carboxylic acid tert-butyl ester hydrochloride
CID 42614227
Tert-butyl 1-(2-aminoethyl)piperidine-4-carboxylate
CID 57040950
Ethyl 4-(trifluoromethyl)piperidine-4-carboxylate
CID 66977112
Methyl 3-fluoropiperidine-4-carboxylate hydrochloride
CID 84720949
Propan-2-yl piperidine-4-carboxylate hydrochloride
CID 118918433
Tert-butyl 4-methylpiperidine-4-carboxylate hydrochloride
CID 122164376
Tert-butyl 3,3-difluoropiperidine-4-carboxylate
CID 122236559
Tert-butyl 3-methylpiperidine-4-carboxylate hydrochloride
CID 126796348
Propan-2-yl piperidine-4-carboxylate
CID 545822
Ethyl 4-(2,2-difluoroethyl)piperidine-4-carboxylate hydrochloride
CID 132362779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-difluoropiperidine-4-carboxylate?
The IUPAC name of tert-butyl 2,3-difluoropiperidine-4-carboxylate (CID 174643819) is tert-butyl 2,3-difluoropiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 2,3-difluoropiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 2,3-difluoropiperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCNC(F)C1F.
What is the InChIKey of tert-butyl 2,3-difluoropiperidine-4-carboxylate?
The InChIKey is ATVPVOLQSWVHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-10(2,3)15-9(14)6-4-5-13-8(12)7(6)11/h6-8,13H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2,3-difluoropiperidine-4-carboxylate?
tert-butyl 2,3-difluoropiperidine-4-carboxylate has a molecular weight of 221.25 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-difluoropiperidine-4-carboxylate is sourced from PubChem (CID 174643819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).