[(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate

C18H30NO2+ — CID 11905366

IUPAC[(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate
SMILESCC1=C[C@H]2[C@@H](C[C@@H]1COC(=O)C[NH+]1CCCCC1)C2(C)C
InChIInChI=1S/C18H29NO2/c1-13-9-15-16(18(15,2)3)10-14(13)12-21-17(20)11-19-7-5-4-6-8-19/h9,14-16H,4-8,10-12H2,1-3H3/p+1/t14-,15+,16-/m1/s1
InChIKeyFMQARPSTZNNDJH-OWCLPIDISA-O
MW292.44 g/mol
LogP1.84
Rot. Bonds4

About [(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate

[(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate (PubChem CID 11905366) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is [(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate.

Molecular Properties

Compound Name[(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate
PubChem CID11905366
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name[(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate
SMILESCC1=C[C@H]2[C@@H](C[C@@H]1COC(=O)C[NH+]1CCCCC1)C2(C)C
InChIInChI=1S/C18H29NO2/c1-13-9-15-16(18(15,2)3)10-14(13)12-21-17(20)11-19-7-5-4-6-8-19/h9,14-16H,4-8,10-12H2,1-3H3/p+1/t14-,15+,16-/m1/s1
InChIKeyFMQARPSTZNNDJH-OWCLPIDISA-O
XLogP1.84
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate?
The IUPAC name of [(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate (CID 11905366) is [(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate.
What is the SMILES notation for [(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate?
The canonical SMILES for [(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate is CC1=C[C@H]2[C@@H](C[C@@H]1COC(=O)C[NH+]1CCCCC1)C2(C)C.
What is the InChIKey of [(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate?
The InChIKey is FMQARPSTZNNDJH-OWCLPIDISA-O. The full InChI is InChI=1S/C18H29NO2/c1-13-9-15-16(18(15,2)3)10-14(13)12-21-17(20)11-19-7-5-4-6-8-19/h9,14-16H,4-8,10-12H2,1-3H3/p+1/t14-,15+,16-/m1/s1.
What are the key properties of [(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate?
[(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate has a molecular weight of 292.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate is sourced from PubChem (CID 11905366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).