tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate

C14H22N2O3 — CID 125451649

IUPACtert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(C[C@@H]2CO2)CC1
InChIInChI=1S/C14H22N2O3/c1-13(2,3)19-12(17)16-6-4-14(10-15,5-7-16)8-11-9-18-11/h11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyCFRSVKNASJTVCG-LLVKDONJSA-N
MW266.34 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 125451649) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
PubChem CID125451649
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nametert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(C[C@@H]2CO2)CC1
InChIInChI=1S/C14H22N2O3/c1-13(2,3)19-12(17)16-6-4-14(10-15,5-7-16)8-11-9-18-11/h11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyCFRSVKNASJTVCG-LLVKDONJSA-N
XLogP2.32
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-cyano-3-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 131631958
tert-butyl 4-cyano-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 57425738
tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 165443899
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate
CID 155344117
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891
tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
CID 130067972
tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate
CID 139026711
tert-butyl 3-(oxiran-2-ylmethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 18931289
tert-butyl 4-[[(2R)-oxiran-2-yl]methoxymethyl]piperidine-1-carboxylate
CID 97179772
tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate
CID 161437223

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate (CID 125451649) is tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(C[C@@H]2CO2)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is CFRSVKNASJTVCG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-13(2,3)19-12(17)16-6-4-14(10-15,5-7-16)8-11-9-18-11/h11H,4-9H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 125451649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).