tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate

C14H25NO3 — CID 67075173

IUPACtert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C1CCC(=O)CC1
InChIInChI=1S/C14H25NO3/c1-13(2,3)18-12(17)15-14(4,5)10-6-8-11(16)9-7-10/h10H,6-9H2,1-5H3,(H,15,17)
InChIKeyGMPYBIMNOWTLNB-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate

tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate (PubChem CID 67075173) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate
PubChem CID67075173
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C1CCC(=O)CC1
InChIInChI=1S/C14H25NO3/c1-13(2,3)18-12(17)15-14(4,5)10-6-8-11(16)9-7-10/h10H,6-9H2,1-5H3,(H,15,17)
InChIKeyGMPYBIMNOWTLNB-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(4-aminocyclohexyl)propan-2-yl]carbamate
CID 118990032
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-oxocyclohexyl)propanoic acid
CID 68713434
tert-butyl N-(2-piperidin-3-ylpropan-2-yl)carbamate
CID 90190140
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
CID 58911914
tert-butyl N-(2-cyclopropyl-1-oxopropan-2-yl)carbamate
CID 84723535
tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate
CID 99996619
tert-butyl N-[1-(3-oxocyclopentyl)ethyl]carbamate
CID 178200958
4-tert-butylcyclohexan-1-one
CID 7392
tert-butyl N-[2-methyl-2-(3-oxocyclobutyl)propyl]carbamate
CID 121208114
methyl (2R)-2-amino-2-[(1S)-3-oxocyclopentyl]propanoate
CID 12993369
tert-butyl N-(3,5-dioxocyclohexyl)carbamate
CID 84691194
tert-butyl N-[(1R)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R)-3-oxocyclopentyl]carbamate
CID 159223543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate (CID 67075173) is tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C1CCC(=O)CC1.
What is the InChIKey of tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate?
The InChIKey is GMPYBIMNOWTLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-13(2,3)18-12(17)15-14(4,5)10-6-8-11(16)9-7-10/h10H,6-9H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate?
tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate has a molecular weight of 255.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-oxocyclohexyl)propan-2-yl]carbamate is sourced from PubChem (CID 67075173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).