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

C22H28N2O6S — CID 24747318

IUPACmethyl (1R,5S)-8-(4-hydroxypiperidine-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(O)CC1
InChIInChI=1S/C22H28N2O6S/c1-30-21(26)20-18(14-3-6-17(7-4-14)31(2,28)29)13-15-5-8-19(20)24(15)22(27)23-11-9-16(25)10-12-23/h3-4,6-7,15-16,19,25H,5,8-13H2,1-2H3/t15-,19+/m0/s1
InChIKeyYDPQJZMALQUKET-HNAYVOBHSA-N
MW448.54 g/mol
LogP1.83
Rot. Bonds3

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

methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747318) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747318
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Namemethyl (1R,5S)-8-(4-hydroxypiperidine-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(O)CC1
InChIInChI=1S/C22H28N2O6S/c1-30-21(26)20-18(14-3-6-17(7-4-14)31(2,28)29)13-15-5-8-19(20)24(15)22(27)23-11-9-16(25)10-12-23/h3-4,6-7,15-16,19,25H,5,8-13H2,1-2H3/t15-,19+/m0/s1
InChIKeyYDPQJZMALQUKET-HNAYVOBHSA-N
XLogP1.83
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747318) is methyl (1R,5S)-8-(4-hydroxypiperidine-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-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(4-hydroxypiperidine-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(O)CC1.
What is the InChIKey of methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is YDPQJZMALQUKET-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-30-21(26)20-18(14-3-6-17(7-4-14)31(2,28)29)13-15-5-8-19(20)24(15)22(27)23-11-9-16(25)10-12-23/h3-4,6-7,15-16,19,25H,5,8-13H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).