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

C21H36N2O6 — CID 75412391

IUPAC[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESNCCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C21H36N2O6/c22-7-9-25-11-13-27-15-16-28-14-12-26-10-8-23-21(24)29-17-20-18-5-3-1-2-4-6-19(18)20/h18-20H,3-17,22H2,(H,23,24)/t18-,19+,20?
InChIKeyWNEJNBMHXJOIIL-YOFSQIOKSA-N
MW412.53 g/mol
LogP1.18
Rot. Bonds16

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

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 75412391) has the molecular formula C21H36N2O6 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID75412391
Molecular FormulaC21H36N2O6
Molecular Weight412.53 g/mol
Exact Mass412.26
IUPAC Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESNCCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C21H36N2O6/c22-7-9-25-11-13-27-15-16-28-14-12-26-10-8-23-21(24)29-17-20-18-5-3-1-2-4-6-19(18)20/h18-20H,3-17,22H2,(H,23,24)/t18-,19+,20?
InChIKeyWNEJNBMHXJOIIL-YOFSQIOKSA-N
XLogP1.18
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 75412391) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is NCCOCCOCCOCCOCCNC(=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-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is WNEJNBMHXJOIIL-YOFSQIOKSA-N. The full InChI is InChI=1S/C21H36N2O6/c22-7-9-25-11-13-27-15-16-28-14-12-26-10-8-23-21(24)29-17-20-18-5-3-1-2-4-6-19(18)20/h18-20H,3-17,22H2,(H,23,24)/t18-,19+,20?.
What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 412.53 g/mol, XLogP of 1.18, 16 rotatable bonds, 2 hydrogen bond donors, and 7 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-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 75412391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).