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

C21H26N2O4 — CID 24747327

IUPACmethyl (1R,5S)-8-(4-hydroxypiperidine-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(O)CC1
InChIInChI=1S/C21H26N2O4/c1-27-20(25)19-17(14-5-3-2-4-6-14)13-15-7-8-18(19)23(15)21(26)22-11-9-16(24)10-12-22/h2-6,15-16,18,24H,7-13H2,1H3/t15-,18+/m0/s1
InChIKeyFWEZMLNSRBCOQP-MAUKXSAKSA-N
MW370.45 g/mol
LogP2.43
Rot. Bonds2

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

methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747327) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747327
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl (1R,5S)-8-(4-hydroxypiperidine-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(O)CC1
InChIInChI=1S/C21H26N2O4/c1-27-20(25)19-17(14-5-3-2-4-6-14)13-15-7-8-18(19)23(15)21(26)22-11-9-16(24)10-12-22/h2-6,15-16,18,24H,7-13H2,1H3/t15-,18+/m0/s1
InChIKeyFWEZMLNSRBCOQP-MAUKXSAKSA-N
XLogP2.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-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)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747327) is methyl (1R,5S)-8-(4-hydroxypiperidine-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-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(4-hydroxypiperidine-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(O)CC1.
What is the InChIKey of methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is FWEZMLNSRBCOQP-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-27-20(25)19-17(14-5-3-2-4-6-14)13-15-7-8-18(19)23(15)21(26)22-11-9-16(24)10-12-22/h2-6,15-16,18,24H,7-13H2,1H3/t15-,18+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).