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

C23H30N2O5S — CID 24747307

IUPACmethyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1
InChIInChI=1S/C23H30N2O5S/c1-15-10-12-24(13-11-15)23(27)25-17-6-9-20(25)21(22(26)30-2)19(14-17)16-4-7-18(8-5-16)31(3,28)29/h4-5,7-8,15,17,20H,6,9-14H2,1-3H3/t17-,20+/m0/s1
InChIKeyOIDIVTUHJXBJRN-FXAWDEMLSA-N
MW446.57 g/mol
LogP3.11
Rot. Bonds3

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

methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747307) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747307
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Namemethyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1
InChIInChI=1S/C23H30N2O5S/c1-15-10-12-24(13-11-15)23(27)25-17-6-9-20(25)21(22(26)30-2)19(14-17)16-4-7-18(8-5-16)31(3,28)29/h4-5,7-8,15,17,20H,6,9-14H2,1-3H3/t17-,20+/m0/s1
InChIKeyOIDIVTUHJXBJRN-FXAWDEMLSA-N
XLogP3.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747307) is methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)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-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is OIDIVTUHJXBJRN-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-15-10-12-24(13-11-15)23(27)25-17-6-9-20(25)21(22(26)30-2)19(14-17)16-4-7-18(8-5-16)31(3,28)29/h4-5,7-8,15,17,20H,6,9-14H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).