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

C21H26N2O3 — CID 24747322

IUPACmethyl (1R,5S)-3-phenyl-8-(piperidine-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)N1CCCCC1
InChIInChI=1S/C21H26N2O3/c1-26-20(24)19-17(15-8-4-2-5-9-15)14-16-10-11-18(19)23(16)21(25)22-12-6-3-7-13-22/h2,4-5,8-9,16,18H,3,6-7,10-14H2,1H3/t16-,18+/m0/s1
InChIKeyPMOQORYMZKPKKE-FUHWJXTLSA-N
MW354.45 g/mol
LogP3.46
Rot. Bonds2

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

methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747322) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747322
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (1R,5S)-3-phenyl-8-(piperidine-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)N1CCCCC1
InChIInChI=1S/C21H26N2O3/c1-26-20(24)19-17(15-8-4-2-5-9-15)14-16-10-11-18(19)23(16)21(25)22-12-6-3-7-13-22/h2,4-5,8-9,16,18H,3,6-7,10-14H2,1H3/t16-,18+/m0/s1
InChIKeyPMOQORYMZKPKKE-FUHWJXTLSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747322) is methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-phenyl-8-(piperidine-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)N1CCCCC1.
What is the InChIKey of methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PMOQORYMZKPKKE-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-20(24)19-17(15-8-4-2-5-9-15)14-16-10-11-18(19)23(16)21(25)22-12-6-3-7-13-22/h2,4-5,8-9,16,18H,3,6-7,10-14H2,1H3/t16-,18+/m0/s1.
What are the key properties of methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.46, 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-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).