[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate

C18H23NO4 — CID 47589092

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate
SMILESCC1(C)[C@H]2CC=C(COC(=O)CCNC(=O)c3ccoc3)[C@@H]1C2
InChIInChI=1S/C18H23NO4/c1-18(2)14-4-3-12(15(18)9-14)11-23-16(20)5-7-19-17(21)13-6-8-22-10-13/h3,6,8,10,14-15H,4-5,7,9,11H2,1-2H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyZXEPFORKGHXONH-GJZGRUSLSA-N
MW317.38 g/mol
LogP2.94
Rot. Bonds6

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate (PubChem CID 47589092) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate
PubChem CID47589092
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate
SMILESCC1(C)[C@H]2CC=C(COC(=O)CCNC(=O)c3ccoc3)[C@@H]1C2
InChIInChI=1S/C18H23NO4/c1-18(2)14-4-3-12(15(18)9-14)11-23-16(20)5-7-19-17(21)13-6-8-22-10-13/h3,6,8,10,14-15H,4-5,7,9,11H2,1-2H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyZXEPFORKGHXONH-GJZGRUSLSA-N
XLogP2.94
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate (CID 47589092) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate is CC1(C)[C@H]2CC=C(COC(=O)CCNC(=O)c3ccoc3)[C@@H]1C2.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate?
The InChIKey is ZXEPFORKGHXONH-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2)14-4-3-12(15(18)9-14)11-23-16(20)5-7-19-17(21)13-6-8-22-10-13/h3,6,8,10,14-15H,4-5,7,9,11H2,1-2H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate has a molecular weight of 317.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 3-(furan-3-carbonylamino)propanoate is sourced from PubChem (CID 47589092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).