tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate

C12H20FN3O2 — CID 89418360

IUPACtert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(C#N)C[C@@H]1F
InChIInChI=1S/C12H20FN3O2/c1-12(2,3)18-11(17)15(4)10-5-6-16(8-14)7-9(10)13/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChIKeyRHYAOBWVRRIADR-VHSXEESVSA-N
MW257.31 g/mol
LogP1.75
Rot. Bonds1

About tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate

tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate (PubChem CID 89418360) has the molecular formula C12H20FN3O2 and a molecular weight of 257.31 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate
PubChem CID89418360
Molecular FormulaC12H20FN3O2
Molecular Weight257.31 g/mol
Exact Mass257.15
IUPAC Nametert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(C#N)C[C@@H]1F
InChIInChI=1S/C12H20FN3O2/c1-12(2,3)18-11(17)15(4)10-5-6-16(8-14)7-9(10)13/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChIKeyRHYAOBWVRRIADR-VHSXEESVSA-N
XLogP1.75
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-Amino-1-Boc-piperidine
CID 1268291
(S)-(+)-N-(Boc)-2-methylpiperidine
CID 11019870
Tert-butyl 2-cyanopiperidine-1-carboxylate
CID 2756784
tert-butyl (3S,4R)-4-amino-3-fluoropiperidine-1-carboxylate
CID 11736104
tert-Butyl (2S)-2-cyanopiperidine-1-carboxylate
CID 7009902
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
1,1-Dimethylethyl 4-azido-1-piperidinecarboxylate
CID 11458794
1-Boc-3-fluoro-4-aminopiperidine
CID 21948952
rac-tert-butyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylate
CID 45489895
tert-Butyl 4-isocyanatopiperidine-1-carboxylate
CID 53432593
tert-Butyl 4-amino-3,3-difluoropiperidine-1-carboxylate
CID 56932105
1-((Tert-butoxy)carbonyl)-4-isocyanopiperidine
CID 57804264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate (CID 89418360) is tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C#N)C[C@@H]1F.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate?
The InChIKey is RHYAOBWVRRIADR-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20FN3O2/c1-12(2,3)18-11(17)15(4)10-5-6-16(8-14)7-9(10)13/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate has a molecular weight of 257.31 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-cyano-3-fluoropiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 89418360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).