2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

C20H34N2O6 — CID 122658963

IUPAC2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC)C1
InChIInChI=1S/C20H34N2O6/c1-7-26-17(24)21-13-20(6)11-15(10-19(4,5)12-20)22-18(25)28-9-8-27-16(23)14(2)3/h15H,2,7-13H2,1,3-6H3,(H,21,24)(H,22,25)
InChIKeyOCUJYNMQFCFCTM-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.16
Rot. Bonds8

About 2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 122658963) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID122658963
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Name2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC)C1
InChIInChI=1S/C20H34N2O6/c1-7-26-17(24)21-13-20(6)11-15(10-19(4,5)12-20)22-18(25)28-9-8-27-16(23)14(2)3/h15H,2,7-13H2,1,3-6H3,(H,21,24)(H,22,25)
InChIKeyOCUJYNMQFCFCTM-UHFFFAOYSA-N
XLogP3.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 146238395
2-[[1,3,3-trimethyl-5-(propan-2-yloxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 153361076
2-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065445
2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 89121059
2-[[3-[[[6,8-dioxo-13-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]tridecoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065449
dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
CID 102492920
2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658969
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
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
2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 59089595
2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 90879860

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (CID 122658963) is 2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC)C1.
What is the InChIKey of 2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is OCUJYNMQFCFCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-7-26-17(24)21-13-20(6)11-15(10-19(4,5)12-20)22-18(25)28-9-8-27-16(23)14(2)3/h15H,2,7-13H2,1,3-6H3,(H,21,24)(H,22,25).
What are the key properties of 2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 398.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 122658963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).