[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane

C28H38N2O7 — CID 160607141

IUPAC[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane
SMILESC.CNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.O=C(OCC1[C@H]2CCC#CCC[C@@H]12)ON1C(=O)CCC1=O
InChIInChI=1S/C15H17NO5.C12H17NO2.CH4/c17-13-7-8-14(18)16(13)21-15(19)20-9-12-10-5-3-1-2-4-6-11(10)12;1-13-12(14)15-8-11-9-6-4-2-3-5-7-10(9)11;/h10-12H,3-9H2;9-11H,4-8H2,1H3,(H,13,14);1H4/t10-,11+,12?;9-,10+,11?;
InChIKeyRFAGVHDSTOHSQC-AGOXMWKESA-N
MW514.62 g/mol
LogP4.06
Rot. Bonds5

About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane (PubChem CID 160607141) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane.

Molecular Properties

Compound Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane
PubChem CID160607141
Molecular FormulaC28H38N2O7
Molecular Weight514.62 g/mol
Exact Mass514.27
IUPAC Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane
SMILESC.CNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.O=C(OCC1[C@H]2CCC#CCC[C@@H]12)ON1C(=O)CCC1=O
InChIInChI=1S/C15H17NO5.C12H17NO2.CH4/c17-13-7-8-14(18)16(13)21-15(19)20-9-12-10-5-3-1-2-4-6-11(10)12;1-13-12(14)15-8-11-9-6-4-2-3-5-7-10(9)11;/h10-12H,3-9H2;9-11H,4-8H2,1H3,(H,13,14);1H4/t10-,11+,12?;9-,10+,11?;
InChIKeyRFAGVHDSTOHSQC-AGOXMWKESA-N
XLogP4.06
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane?
The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane (CID 160607141) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane.
What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane?
The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane is C.CNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.O=C(OCC1[C@H]2CCC#CCC[C@@H]12)ON1C(=O)CCC1=O.
What is the InChIKey of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane?
The InChIKey is RFAGVHDSTOHSQC-AGOXMWKESA-N. The full InChI is InChI=1S/C15H17NO5.C12H17NO2.CH4/c17-13-7-8-14(18)16(13)21-15(19)20-9-12-10-5-3-1-2-4-6-11(10)12;1-13-12(14)15-8-11-9-6-4-2-3-5-7-10(9)11;/h10-12H,3-9H2;9-11H,4-8H2,1H3,(H,13,14);1H4/t10-,11+,12?;9-,10+,11?;.
What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane?
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane has a molecular weight of 514.62 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 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 (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane is sourced from PubChem (CID 160607141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).