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

C23H28N2O5 — CID 25067635

IUPACmethyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1
InChIInChI=1S/C23H28N2O5/c1-14(26)15-3-5-16(6-4-15)19-13-17-7-8-20(21(19)22(28)30-2)25(17)23(29)24-11-9-18(27)10-12-24/h3-6,17-18,20,27H,7-13H2,1-2H3/t17-,20+/m0/s1
InChIKeyWELRGFCNJKJVDZ-FXAWDEMLSA-N
MW412.49 g/mol
LogP2.63
Rot. Bonds3

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

methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067635) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067635
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1
InChIInChI=1S/C23H28N2O5/c1-14(26)15-3-5-16(6-4-15)19-13-17-7-8-20(21(19)22(28)30-2)25(17)23(29)24-11-9-18(27)10-12-24/h3-6,17-18,20,27H,7-13H2,1-2H3/t17-,20+/m0/s1
InChIKeyWELRGFCNJKJVDZ-FXAWDEMLSA-N
XLogP2.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067635) is methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1.
What is the InChIKey of methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is WELRGFCNJKJVDZ-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-14(26)15-3-5-16(6-4-15)19-13-17-7-8-20(21(19)22(28)30-2)25(17)23(29)24-11-9-18(27)10-12-24/h3-6,17-18,20,27H,7-13H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).