2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate

C17H26N2O5 — CID 164583847

IUPAC2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(COC#N)C1
InChIInChI=1S/C17H26N2O5/c1-5-14(20)23-6-7-24-15(21)19-13-8-16(2,3)10-17(4,9-13)11-22-12-18/h5,13H,1,6-11H2,2-4H3,(H,19,21)
InChIKeySVWWTLWFOPXPCV-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.52
Rot. Bonds7

About 2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate

2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate (PubChem CID 164583847) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
PubChem CID164583847
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(COC#N)C1
InChIInChI=1S/C17H26N2O5/c1-5-14(20)23-6-7-24-15(21)19-13-8-16(2,3)10-17(4,9-13)11-22-12-18/h5,13H,1,6-11H2,2-4H3,(H,19,21)
InChIKeySVWWTLWFOPXPCV-UHFFFAOYSA-N
XLogP2.52
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
CID 143915573
butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium
CID 145131676
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
CID 156874790
3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate
CID 58592229
2-[[3,3,5-trimethyl-5-[[2-[2-[[3,3,5-trimethyl-5-[1-(2-prop-2-enoyloxyethoxycarbonylamino)ethyl]cyclohexyl]carbamoyloxy]propoxy]propoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 162070938
ethyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 177172278
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
CID 89457720
2-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065445
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240411

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
The IUPAC name of 2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate (CID 164583847) is 2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(COC#N)C1.
What is the InChIKey of 2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
The InChIKey is SVWWTLWFOPXPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-5-14(20)23-6-7-24-15(21)19-13-8-16(2,3)10-17(4,9-13)11-22-12-18/h5,13H,1,6-11H2,2-4H3,(H,19,21).
What are the key properties of 2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 164583847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).