[2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate

C21H28N2O5 — CID 70512136

IUPAC[2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate
SMILESNC(=O)OCC1(CC(=O)CC2(COC(N)=O)CC3C=CC2C3)CC2C=CC1C2
InChIInChI=1S/C21H28N2O5/c22-18(25)27-11-20(7-13-1-3-15(20)5-13)9-17(24)10-21(12-28-19(23)26)8-14-2-4-16(21)6-14/h1-4,13-16H,5-12H2,(H2,22,25)(H2,23,26)
InChIKeyXGEDJLGWDRCJQC-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.69
Rot. Bonds8

About [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate

[2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate (PubChem CID 70512136) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate.

Molecular Properties

Compound Name[2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate
PubChem CID70512136
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate
SMILESNC(=O)OCC1(CC(=O)CC2(COC(N)=O)CC3C=CC2C3)CC2C=CC1C2
InChIInChI=1S/C21H28N2O5/c22-18(25)27-11-20(7-13-1-3-15(20)5-13)9-17(24)10-21(12-28-19(23)26)8-14-2-4-16(21)6-14/h1-4,13-16H,5-12H2,(H2,22,25)(H2,23,26)
InChIKeyXGEDJLGWDRCJQC-UHFFFAOYSA-N
XLogP2.69
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate?
The IUPAC name of [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate (CID 70512136) is [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate.
What is the SMILES notation for [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate?
The canonical SMILES for [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate is NC(=O)OCC1(CC(=O)CC2(COC(N)=O)CC3C=CC2C3)CC2C=CC1C2.
What is the InChIKey of [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate?
The InChIKey is XGEDJLGWDRCJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c22-18(25)27-11-20(7-13-1-3-15(20)5-13)9-17(24)10-21(12-28-19(23)26)8-14-2-4-16(21)6-14/h1-4,13-16H,5-12H2,(H2,22,25)(H2,23,26).
What are the key properties of [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate?
[2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate has a molecular weight of 388.46 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-(carbamoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxopropyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate is sourced from PubChem (CID 70512136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).