[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

C17H28N2O4 — CID 75412389

IUPAC[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESNCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
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)/t14-,15+,16?
InChIKeyYZGOWXGENSKDSE-XYPWUTKMSA-N
MW324.42 g/mol
LogP1.14
Rot. Bonds10

About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (PubChem CID 75412389) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
PubChem CID75412389
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESNCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
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)/t14-,15+,16?
InChIKeyYZGOWXGENSKDSE-XYPWUTKMSA-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 [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (CID 75412389) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is NCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The InChIKey is YZGOWXGENSKDSE-XYPWUTKMSA-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)/t14-,15+,16?.
What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 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 [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 75412389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).