[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate

C23H31NO2 — CID 10066671

IUPAC[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
SMILESCCCN1[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2
InChIInChI=1S/C23H31NO2/c1-2-14-24-18-12-13-19(24)16-20(15-18)26-23(25)22-11-7-6-10-21(22)17-8-4-3-5-9-17/h3-5,8-10,18-20,22H,2,6-7,11-16H2,1H3/t18-,19+,20?,22?
InChIKeyDSNAVKUBLGVJJA-SYURHXKASA-N
MW353.51 g/mol
LogP4.82
Rot. Bonds5

About [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate

[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 10066671) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
PubChem CID10066671
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
SMILESCCCN1[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2
InChIInChI=1S/C23H31NO2/c1-2-14-24-18-12-13-19(24)16-20(15-18)26-23(25)22-11-7-6-10-21(22)17-8-4-3-5-9-17/h3-5,8-10,18-20,22H,2,6-7,11-16H2,1H3/t18-,19+,20?,22?
InChIKeyDSNAVKUBLGVJJA-SYURHXKASA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate (CID 10066671) is [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate is CCCN1[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.
What is the InChIKey of [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is DSNAVKUBLGVJJA-SYURHXKASA-N. The full InChI is InChI=1S/C23H31NO2/c1-2-14-24-18-12-13-19(24)16-20(15-18)26-23(25)22-11-7-6-10-21(22)17-8-4-3-5-9-17/h3-5,8-10,18-20,22H,2,6-7,11-16H2,1H3/t18-,19+,20?,22?.
What are the key properties of [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate?
[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 353.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 10066671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).