tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate

C18H33NO3 — CID 174894028

IUPACtert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate
SMILESCCC(=O)CCCCC1(NC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C18H33NO3/c1-5-15(20)11-7-10-14-18(12-8-6-9-13-18)19-16(21)22-17(2,3)4/h5-14H2,1-4H3,(H,19,21)
InChIKeyNDFCXNKQXAJLRQ-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate

tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate (PubChem CID 174894028) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate
PubChem CID174894028
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate
SMILESCCC(=O)CCCCC1(NC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C18H33NO3/c1-5-15(20)11-7-10-14-18(12-8-6-9-13-18)19-16(21)22-17(2,3)4/h5-14H2,1-4H3,(H,19,21)
InChIKeyNDFCXNKQXAJLRQ-UHFFFAOYSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[4-(methylamino)butyl]cyclohexyl]carbamate
CID 115071731
tert-butyl N-[1-(3-hydroxypropyl)cyclohexyl]carbamate
CID 99988243
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanoic acid
CID 56990247
10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]decanoic acid
CID 151766900
tert-butyl N-[1-(3-aminobutyl)cyclohexyl]carbamate
CID 115071728
tert-butyl N-[1-[3-(methylamino)propyl]cyclopropyl]carbamate
CID 115071660
tert-butyl N-(3-ethylpiperidin-3-yl)carbamate
CID 84726051
tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
CID 91758204
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]butanoic acid
CID 146204300
tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
CID 139520312
tert-butyl N-[1-(2-methylpropyl)cyclobutyl]carbamate
CID 59743771
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate (CID 174894028) is tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate is CCC(=O)CCCCC1(NC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate?
The InChIKey is NDFCXNKQXAJLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-5-15(20)11-7-10-14-18(12-8-6-9-13-18)19-16(21)22-17(2,3)4/h5-14H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate?
tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate has a molecular weight of 311.47 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-oxoheptyl)cyclohexyl]carbamate is sourced from PubChem (CID 174894028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).