[(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate

C15H23NO3 — CID 12893821

IUPAC[(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate
SMILESCCCCNC(=O)OC[C@]1(C(C)=O)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H23NO3/c1-3-4-7-16-14(18)19-10-15(11(2)17)9-12-5-6-13(15)8-12/h5-6,12-13H,3-4,7-10H2,1-2H3,(H,16,18)/t12-,13+,15+/m1/s1
InChIKeyGBDUXGFQWXKSAR-IPYPFGDCSA-N
MW265.35 g/mol
LogP2.68
Rot. Bonds6

About [(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate

[(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate (PubChem CID 12893821) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is [(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate
PubChem CID12893821
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name[(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate
SMILESCCCCNC(=O)OC[C@]1(C(C)=O)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H23NO3/c1-3-4-7-16-14(18)19-10-15(11(2)17)9-12-5-6-13(15)8-12/h5-6,12-13H,3-4,7-10H2,1-2H3,(H,16,18)/t12-,13+,15+/m1/s1
InChIKeyGBDUXGFQWXKSAR-IPYPFGDCSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate?
The IUPAC name of [(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate (CID 12893821) is [(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate.
What is the SMILES notation for [(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate?
The canonical SMILES for [(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate is CCCCNC(=O)OC[C@]1(C(C)=O)C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate?
The InChIKey is GBDUXGFQWXKSAR-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-4-7-16-14(18)19-10-15(11(2)17)9-12-5-6-13(15)8-12/h5-6,12-13H,3-4,7-10H2,1-2H3,(H,16,18)/t12-,13+,15+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate?
[(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate has a molecular weight of 265.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate is sourced from PubChem (CID 12893821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).