methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate

C17H31N3O6 — CID 118911971

IUPACmethyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
SMILESCOC(=O)NCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OC)C1
InChIInChI=1S/C17H31N3O6/c1-16(2)8-12(9-17(3,10-16)11-19-14(22)25-5)20-15(23)26-7-6-18-13(21)24-4/h12H,6-11H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeyDNGUHVFIUPVNQD-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.01
Rot. Bonds6

About methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate

methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate (PubChem CID 118911971) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
PubChem CID118911971
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Namemethyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
SMILESCOC(=O)NCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OC)C1
InChIInChI=1S/C17H31N3O6/c1-16(2)8-12(9-17(3,10-16)11-19-14(22)25-5)20-15(23)26-7-6-18-13(21)24-4/h12H,6-11H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeyDNGUHVFIUPVNQD-UHFFFAOYSA-N
XLogP2.01
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.01
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
CID 170651561
2-methoxyethyl N-[[5-(butan-2-yloxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 130346361
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
CID 176797629
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065445
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
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-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 118911927

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate (CID 118911971) is methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate is COC(=O)NCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OC)C1.
What is the InChIKey of methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The InChIKey is DNGUHVFIUPVNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-16(2)8-12(9-17(3,10-16)11-19-14(22)25-5)20-15(23)26-7-6-18-13(21)24-4/h12H,6-11H2,1-5H3,(H,18,21)(H,19,22)(H,20,23).
What are the key properties of methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate?
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate has a molecular weight of 373.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 118911971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).