methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C20H24N2O3 — CID 24747238

IUPACmethyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C20H24N2O3/c1-25-19(23)18-16(14-7-3-2-4-8-14)13-15-9-10-17(18)22(15)20(24)21-11-5-6-12-21/h2-4,7-8,15,17H,5-6,9-13H2,1H3/t15-,17+/m0/s1
InChIKeyHIKLBZPNCXYQRV-DOTOQJQBSA-N
MW340.42 g/mol
LogP3.07
Rot. Bonds2

About methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747238) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747238
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C20H24N2O3/c1-25-19(23)18-16(14-7-3-2-4-8-14)13-15-9-10-17(18)22(15)20(24)21-11-5-6-12-21/h2-4,7-8,15,17H,5-6,9-13H2,1H3/t15-,17+/m0/s1
InChIKeyHIKLBZPNCXYQRV-DOTOQJQBSA-N
XLogP3.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747238) is methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1.
What is the InChIKey of methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HIKLBZPNCXYQRV-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-25-19(23)18-16(14-7-3-2-4-8-14)13-15-9-10-17(18)22(15)20(24)21-11-5-6-12-21/h2-4,7-8,15,17H,5-6,9-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).