2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

C19H30N2O5 — CID 177174361

IUPAC2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(C(C)N=C=O)C1
InChIInChI=1S/C19H30N2O5/c1-13(2)16(23)25-7-8-26-17(24)21-15-9-18(4,5)11-19(6,10-15)14(3)20-12-22/h14-15H,1,7-11H2,2-6H3,(H,21,24)
InChIKeyYIWGMVWLHDZJCW-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.14
Rot. Bonds7

About 2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 177174361) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID177174361
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(C(C)N=C=O)C1
InChIInChI=1S/C19H30N2O5/c1-13(2)16(23)25-7-8-26-17(24)21-15-9-18(4,5)11-19(6,10-15)14(3)20-12-22/h14-15H,1,7-11H2,2-6H3,(H,21,24)
InChIKeyYIWGMVWLHDZJCW-UHFFFAOYSA-N
XLogP3.14
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (CID 177174361) is 2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(C(C)N=C=O)C1.
What is the InChIKey of 2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is YIWGMVWLHDZJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-13(2)16(23)25-7-8-26-17(24)21-15-9-18(4,5)11-19(6,10-15)14(3)20-12-22/h14-15H,1,7-11H2,2-6H3,(H,21,24).
What are the key properties of 2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 366.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 177174361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).