methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C22H28N2O3 — CID 24747300

IUPACmethyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1
InChIInChI=1S/C22H28N2O3/c1-15-10-12-23(13-11-15)22(26)24-17-8-9-19(24)20(21(25)27-2)18(14-17)16-6-4-3-5-7-16/h3-7,15,17,19H,8-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyWCJGHTJIHITVFA-PKOBYXMFSA-N
MW368.48 g/mol
LogP3.70
Rot. Bonds2

About methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747300) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747300
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1
InChIInChI=1S/C22H28N2O3/c1-15-10-12-23(13-11-15)22(26)24-17-8-9-19(24)20(21(25)27-2)18(14-17)16-6-4-3-5-7-16/h3-7,15,17,19H,8-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyWCJGHTJIHITVFA-PKOBYXMFSA-N
XLogP3.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747300) is methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1.
What is the InChIKey of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is WCJGHTJIHITVFA-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15-10-12-23(13-11-15)22(26)24-17-8-9-19(24)20(21(25)27-2)18(14-17)16-6-4-3-5-7-16/h3-7,15,17,19H,8-14H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).