[(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate

C20H33NO3 — CID 166663728

IUPAC[(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate
SMILESCC(C)CCOC(C)(C)CNC(=O)OCC1C2CCC#CCC[C@@H]21
InChIInChI=1S/C20H33NO3/c1-15(2)11-12-24-20(3,4)14-21-19(22)23-13-18-16-9-7-5-6-8-10-17(16)18/h15-18H,7-14H2,1-4H3,(H,21,22)/t16-,17?,18?/m0/s1
InChIKeyQYROPAAGLARKFH-AOCRQIFASA-N
MW335.49 g/mol
LogP3.99
Rot. Bonds8

About [(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate

[(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate (PubChem CID 166663728) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is [(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate.

Molecular Properties

Compound Name[(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate
PubChem CID166663728
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name[(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate
SMILESCC(C)CCOC(C)(C)CNC(=O)OCC1C2CCC#CCC[C@@H]21
InChIInChI=1S/C20H33NO3/c1-15(2)11-12-24-20(3,4)14-21-19(22)23-13-18-16-9-7-5-6-8-10-17(16)18/h15-18H,7-14H2,1-4H3,(H,21,22)/t16-,17?,18?/m0/s1
InChIKeyQYROPAAGLARKFH-AOCRQIFASA-N
XLogP3.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate?
The IUPAC name of [(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate (CID 166663728) is [(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate.
What is the SMILES notation for [(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate?
The canonical SMILES for [(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate is CC(C)CCOC(C)(C)CNC(=O)OCC1C2CCC#CCC[C@@H]21.
What is the InChIKey of [(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate?
The InChIKey is QYROPAAGLARKFH-AOCRQIFASA-N. The full InChI is InChI=1S/C20H33NO3/c1-15(2)11-12-24-20(3,4)14-21-19(22)23-13-18-16-9-7-5-6-8-10-17(16)18/h15-18H,7-14H2,1-4H3,(H,21,22)/t16-,17?,18?/m0/s1.
What are the key properties of [(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate?
[(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate has a molecular weight of 335.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate is sourced from PubChem (CID 166663728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).