9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

C17H28N2O4 — CID 90090763

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESNCCOCCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C17H28N2O4/c18-7-9-21-11-12-22-10-8-19-17(20)23-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13,18H2,(H,19,20)
InChIKeyYZGOWXGENSKDSE-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.14
Rot. Bonds10

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (PubChem CID 90090763) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
PubChem CID90090763
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESNCCOCCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C17H28N2O4/c18-7-9-21-11-12-22-10-8-19-17(20)23-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13,18H2,(H,19,20)
InChIKeyYZGOWXGENSKDSE-UHFFFAOYSA-N
XLogP1.14
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (CID 90090763) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is NCCOCCOCCNC(=O)OCC1C2CCC#CCCC21.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The InChIKey is YZGOWXGENSKDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c18-7-9-21-11-12-22-10-8-19-17(20)23-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13,18H2,(H,19,20).
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate has a molecular weight of 324.42 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 90090763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).