oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate

C15H24N2O4 — CID 59804592

IUPACoxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCC1(C)CC(N=C=O)CC(C)(CNC(=O)OCC2CO2)C1
InChIInChI=1S/C15H24N2O4/c1-14(2)4-11(17-10-18)5-15(3,8-14)9-16-13(19)21-7-12-6-20-12/h11-12H,4-9H2,1-3H3,(H,16,19)
InChIKeyJRRYSQFWACYBLU-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.03
Rot. Bonds5

About oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate

oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate (PubChem CID 59804592) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
PubChem CID59804592
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Nameoxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCC1(C)CC(N=C=O)CC(C)(CNC(=O)OCC2CO2)C1
InChIInChI=1S/C15H24N2O4/c1-14(2)4-11(17-10-18)5-15(3,8-14)9-16-13(19)21-7-12-6-20-12/h11-12H,4-9H2,1-3H3,(H,16,19)
InChIKeyJRRYSQFWACYBLU-UHFFFAOYSA-N
XLogP2.03
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 129206540
2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 21156064
2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 89121059
(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid
CID 130306288
acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160785283
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
CID 156767623
ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 88640831
carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160664763
ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 87581632
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate
CID 160710181
oxiran-2-ylmethyl N-[[1,3,3-trimethyl-5-[[methyl(3-methylsilylbutyl)carbamoyl]amino]cyclohexyl]methyl]carbamate
CID 123869040
[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
CID 89121031

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate (CID 59804592) is oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate is CC1(C)CC(N=C=O)CC(C)(CNC(=O)OCC2CO2)C1.
What is the InChIKey of oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is JRRYSQFWACYBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-14(2)4-11(17-10-18)5-15(3,8-14)9-16-13(19)21-7-12-6-20-12/h11-12H,4-9H2,1-3H3,(H,16,19).
What are the key properties of oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 296.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 59804592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).