2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate

C19H29N3O4 — CID 158049766

IUPAC2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILES[C-]#[N+]CCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCC#N)C1
InChIInChI=1S/C19H29N3O4/c1-18(2)11-15(10-16(23)25-9-7-21-4)12-19(3,13-18)14-22-17(24)26-8-5-6-20/h15H,5,7-14H2,1-3H3,(H,22,24)
InChIKeyKPDNSXUQHSRJSU-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.31
Rot. Bonds8

About 2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate

2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate (PubChem CID 158049766) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Name2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate
PubChem CID158049766
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILES[C-]#[N+]CCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCC#N)C1
InChIInChI=1S/C19H29N3O4/c1-18(2)11-15(10-16(23)25-9-7-21-4)12-19(3,13-18)14-22-17(24)26-8-5-6-20/h15H,5,7-14H2,1-3H3,(H,22,24)
InChIKeyKPDNSXUQHSRJSU-UHFFFAOYSA-N
XLogP3.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.31
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-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate?
The IUPAC name of 2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate (CID 158049766) is 2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate.
What is the SMILES notation for 2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate?
The canonical SMILES for 2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate is [C-]#[N+]CCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCC#N)C1.
What is the InChIKey of 2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate?
The InChIKey is KPDNSXUQHSRJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-18(2)11-15(10-16(23)25-9-7-21-4)12-19(3,13-18)14-22-17(24)26-8-5-6-20/h15H,5,7-14H2,1-3H3,(H,22,24).
What are the key properties of 2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate?
2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate has a molecular weight of 363.46 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanoethyl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate is sourced from PubChem (CID 158049766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).