tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate

C18H30N2O2 — CID 58056608

IUPACtert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CCCCC2)C[C@@H](CC#N)C1
InChIInChI=1S/C18H30N2O2/c1-18(2,3)22-17(21)20-12-14(9-10-19)11-16(13-20)15-7-5-4-6-8-15/h14-16H,4-9,11-13H2,1-3H3/t14-,16?/m1/s1
InChIKeyNFNIXDSGVXBWSO-IURRXHLWSA-N
MW306.45 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate

tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate (PubChem CID 58056608) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate
PubChem CID58056608
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nametert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CCCCC2)C[C@@H](CC#N)C1
InChIInChI=1S/C18H30N2O2/c1-18(2,3)22-17(21)20-12-14(9-10-19)11-16(13-20)15-7-5-4-6-8-15/h14-16H,4-9,11-13H2,1-3H3/t14-,16?/m1/s1
InChIKeyNFNIXDSGVXBWSO-IURRXHLWSA-N
XLogP4.35
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
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tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate (CID 58056608) is tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C2CCCCC2)C[C@@H](CC#N)C1.
What is the InChIKey of tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate?
The InChIKey is NFNIXDSGVXBWSO-IURRXHLWSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-18(2,3)22-17(21)20-12-14(9-10-19)11-16(13-20)15-7-5-4-6-8-15/h14-16H,4-9,11-13H2,1-3H3/t14-,16?/m1/s1.
What are the key properties of tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate?
tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(cyanomethyl)-5-cyclohexylpiperidine-1-carboxylate is sourced from PubChem (CID 58056608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).