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

C21H26N2O6S — CID 24747225

IUPACmethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-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)N1CCOCC1
InChIInChI=1S/C21H26N2O6S/c1-28-20(24)19-17(14-3-6-16(7-4-14)30(2,26)27)13-15-5-8-18(19)23(15)21(25)22-9-11-29-12-10-22/h3-4,6-7,15,18H,5,8-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyPXDRIFITVHNUCD-MAUKXSAKSA-N
MW434.51 g/mol
LogP1.71
Rot. Bonds3

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

methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747225) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747225
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Namemethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-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)N1CCOCC1
InChIInChI=1S/C21H26N2O6S/c1-28-20(24)19-17(14-3-6-16(7-4-14)30(2,26)27)13-15-5-8-18(19)23(15)21(25)22-9-11-29-12-10-22/h3-4,6-7,15,18H,5,8-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyPXDRIFITVHNUCD-MAUKXSAKSA-N
XLogP1.71
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747225) is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-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)N1CCOCC1.
What is the InChIKey of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PXDRIFITVHNUCD-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-28-20(24)19-17(14-3-6-16(7-4-14)30(2,26)27)13-15-5-8-18(19)23(15)21(25)22-9-11-29-12-10-22/h3-4,6-7,15,18H,5,8-13H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 434.51 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).