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

C18H29NO2 — CID 1354536

IUPAC[(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate
SMILESCC1=C[C@@H]2[C@H](C[C@H]1COC(=O)CN1CCCCC1)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/t14-,15+,16-/m0/s1
InChIKeyFMQARPSTZNNDJH-XHSDSOJGSA-N
MW291.44 g/mol
LogP3.25
Rot. Bonds4

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

[(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate (PubChem CID 1354536) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is [(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate
PubChem CID1354536
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name[(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate
SMILESCC1=C[C@@H]2[C@H](C[C@H]1COC(=O)CN1CCCCC1)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/t14-,15+,16-/m0/s1
InChIKeyFMQARPSTZNNDJH-XHSDSOJGSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate?
The IUPAC name of [(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate (CID 1354536) is [(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate.
What is the SMILES notation for [(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate?
The canonical SMILES for [(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate is CC1=C[C@@H]2[C@H](C[C@H]1COC(=O)CN1CCCCC1)C2(C)C.
What is the InChIKey of [(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate?
The InChIKey is FMQARPSTZNNDJH-XHSDSOJGSA-N. 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/t14-,15+,16-/m0/s1.
What are the key properties of [(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate?
[(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate has a molecular weight of 291.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ylacetate is sourced from PubChem (CID 1354536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).