[(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate

C15H24N2O3 — CID 154574561

IUPAC[(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate
SMILES[C-]#[N+][C@@H](CCC)C(OC(C)=O)C(=O)NC1CCCCC1
InChIInChI=1S/C15H24N2O3/c1-4-8-13(16-3)14(20-11(2)18)15(19)17-12-9-6-5-7-10-12/h12-14H,4-10H2,1-2H3,(H,17,19)/t13-,14?/m0/s1
InChIKeyBCNOZTYYKSIMHS-LSLKUGRBSA-N
MW280.37 g/mol
LogP2.45
Rot. Bonds6

About [(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate

[(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate (PubChem CID 154574561) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is [(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate
PubChem CID154574561
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name[(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate
SMILES[C-]#[N+][C@@H](CCC)C(OC(C)=O)C(=O)NC1CCCCC1
InChIInChI=1S/C15H24N2O3/c1-4-8-13(16-3)14(20-11(2)18)15(19)17-12-9-6-5-7-10-12/h12-14H,4-10H2,1-2H3,(H,17,19)/t13-,14?/m0/s1
InChIKeyBCNOZTYYKSIMHS-LSLKUGRBSA-N
XLogP2.45
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(cyclopropylamino)-3-methyl-1-oxohexan-2-yl] acetate
CID 144658074
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate
CID 11488665
[(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate
CID 70320225
N-cycloheptyl-2-methylpentanamide
CID 4532030
N-cyclohexyl-2-ethoxypropanamide
CID 137320539
[(3S)-1-(cyclopropylamino)-3-methyl-1-oxo-4-[(1S)-2-oxocyclopentyl]butan-2-yl] acetate
CID 163857556
(2S)-2-amino-N-cycloheptylhexanamide
CID 103830902
N-cyclooctyl-2-ethylhexanamide
CID 3989939
2-(cyclohexylcarbamoyl)hexane-1-diazonium
CID 174456340
N-cycloheptyl-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926807
[1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate
CID 134872293
N-cyclopentyl-2-ethylhexanamide
CID 4146053

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate?
The IUPAC name of [(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate (CID 154574561) is [(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate.
What is the SMILES notation for [(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate?
The canonical SMILES for [(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate is [C-]#[N+][C@@H](CCC)C(OC(C)=O)C(=O)NC1CCCCC1.
What is the InChIKey of [(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate?
The InChIKey is BCNOZTYYKSIMHS-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-8-13(16-3)14(20-11(2)18)15(19)17-12-9-6-5-7-10-12/h12-14H,4-10H2,1-2H3,(H,17,19)/t13-,14?/m0/s1.
What are the key properties of [(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate?
[(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate has a molecular weight of 280.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate is sourced from PubChem (CID 154574561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).