tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate

C18H24O3 — CID 10266125

IUPACtert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CCCCC1=O
InChIInChI=1S/C18H24O3/c1-17(2,3)21-16(20)18(12-8-7-11-15(18)19)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyCNEDPLTXTGTENB-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate

tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate (PubChem CID 10266125) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
PubChem CID10266125
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Nametert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CCCCC1=O
InChIInChI=1S/C18H24O3/c1-17(2,3)21-16(20)18(12-8-7-11-15(18)19)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyCNEDPLTXTGTENB-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate
CID 102277330
cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
CID 101472118
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 5255758
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 7100553
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 67705067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate (CID 10266125) is tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1(Cc2ccccc2)CCCCC1=O.
What is the InChIKey of tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is CNEDPLTXTGTENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-17(2,3)21-16(20)18(12-8-7-11-15(18)19)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate?
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10266125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).