2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate

C14H23NO3 — CID 69302546

IUPAC2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate
SMILESCCCCNCCOC(=O)OC1CC2C=CC1C2
InChIInChI=1S/C14H23NO3/c1-2-3-6-15-7-8-17-14(16)18-13-10-11-4-5-12(13)9-11/h4-5,11-13,15H,2-3,6-10H2,1H3
InChIKeyOPKHYHBZYVIJRW-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.49
Rot. Bonds7

About 2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate

2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate (PubChem CID 69302546) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate
PubChem CID69302546
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate
SMILESCCCCNCCOC(=O)OC1CC2C=CC1C2
InChIInChI=1S/C14H23NO3/c1-2-3-6-15-7-8-17-14(16)18-13-10-11-4-5-12(13)9-11/h4-5,11-13,15H,2-3,6-10H2,1H3
InChIKeyOPKHYHBZYVIJRW-UHFFFAOYSA-N
XLogP2.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate (CID 69302546) is 2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate is CCCCNCCOC(=O)OC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate?
The InChIKey is OPKHYHBZYVIJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-3-6-15-7-8-17-14(16)18-13-10-11-4-5-12(13)9-11/h4-5,11-13,15H,2-3,6-10H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate?
2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate has a molecular weight of 253.34 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate is sourced from PubChem (CID 69302546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).