2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate

C20H31N3O4 — CID 161068958

IUPAC2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate
SMILES[C-]#[N+]CCOCC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCC#N)C1
InChIInChI=1S/C20H31N3O4/c1-19(2)11-16(10-17(24)13-26-9-7-22-4)12-20(3,14-19)15-23-18(25)27-8-5-6-21/h16H,5,7-15H2,1-3H3,(H,23,25)
InChIKeyLBCDOYJTXVMZJY-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.35
Rot. Bonds10

About 2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate

2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate (PubChem CID 161068958) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate
PubChem CID161068958
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate
SMILES[C-]#[N+]CCOCC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCC#N)C1
InChIInChI=1S/C20H31N3O4/c1-19(2)11-16(10-17(24)13-26-9-7-22-4)12-20(3,14-19)15-23-18(25)27-8-5-6-21/h16H,5,7-15H2,1-3H3,(H,23,25)
InChIKeyLBCDOYJTXVMZJY-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The IUPAC name of 2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate (CID 161068958) is 2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate.
What is the SMILES notation for 2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The canonical SMILES for 2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate is [C-]#[N+]CCOCC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCC#N)C1.
What is the InChIKey of 2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The InChIKey is LBCDOYJTXVMZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-19(2)11-16(10-17(24)13-26-9-7-22-4)12-20(3,14-19)15-23-18(25)27-8-5-6-21/h16H,5,7-15H2,1-3H3,(H,23,25).
What are the key properties of 2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate?
2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl N-[[5-[3-(2-isocyanoethoxy)-2-oxopropyl]-1,3,3-trimethylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 161068958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).