tert-butyl 4-cyclohexyl-4-iminobutanoate

C14H25NO2 — CID 58355250

IUPACtert-butyl 4-cyclohexyl-4-iminobutanoate
SMILES[H]/N=C(\CCC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C14H25NO2/c1-14(2,3)17-13(16)10-9-12(15)11-7-5-4-6-8-11/h11,15H,4-10H2,1-3H3/b15-12+
InChIKeyAUBWTGLJXDECPO-NTCAYCPXSA-N
MW239.36 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl 4-cyclohexyl-4-iminobutanoate

tert-butyl 4-cyclohexyl-4-iminobutanoate (PubChem CID 58355250) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-iminobutanoate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-iminobutanoate
PubChem CID58355250
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nametert-butyl 4-cyclohexyl-4-iminobutanoate
SMILES[H]/N=C(\CCC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C14H25NO2/c1-14(2,3)17-13(16)10-9-12(15)11-7-5-4-6-8-11/h11,15H,4-10H2,1-3H3/b15-12+
InChIKeyAUBWTGLJXDECPO-NTCAYCPXSA-N
XLogP3.71
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-iminobutanoate?
The IUPAC name of tert-butyl 4-cyclohexyl-4-iminobutanoate (CID 58355250) is tert-butyl 4-cyclohexyl-4-iminobutanoate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-iminobutanoate?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-iminobutanoate is [H]/N=C(\CCC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl 4-cyclohexyl-4-iminobutanoate?
The InChIKey is AUBWTGLJXDECPO-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2,3)17-13(16)10-9-12(15)11-7-5-4-6-8-11/h11,15H,4-10H2,1-3H3/b15-12+.
What are the key properties of tert-butyl 4-cyclohexyl-4-iminobutanoate?
tert-butyl 4-cyclohexyl-4-iminobutanoate has a molecular weight of 239.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-4-iminobutanoate is sourced from PubChem (CID 58355250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).