methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C17H19NO5S — CID 44573185

IUPACmethyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESC=CS(=O)(=O)[C@H]1C[C@]2(C(=O)OC)CCC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C17H19NO5S/c1-3-24(21,22)13-11-17(16(20)23-2)10-9-14(19)18(17)15(13)12-7-5-4-6-8-12/h3-8,13,15H,1,9-11H2,2H3/t13-,15-,17-/m0/s1
InChIKeyHJHSNYKZLYKKSJ-QRTARXTBSA-N
MW349.41 g/mol
LogP1.59
Rot. Bonds4

About methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 44573185) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID44573185
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namemethyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESC=CS(=O)(=O)[C@H]1C[C@]2(C(=O)OC)CCC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C17H19NO5S/c1-3-24(21,22)13-11-17(16(20)23-2)10-9-14(19)18(17)15(13)12-7-5-4-6-8-12/h3-8,13,15H,1,9-11H2,2H3/t13-,15-,17-/m0/s1
InChIKeyHJHSNYKZLYKKSJ-QRTARXTBSA-N
XLogP1.59
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 44573185) is methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is C=CS(=O)(=O)[C@H]1C[C@]2(C(=O)OC)CCC(=O)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is HJHSNYKZLYKKSJ-QRTARXTBSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-3-24(21,22)13-11-17(16(20)23-2)10-9-14(19)18(17)15(13)12-7-5-4-6-8-12/h3-8,13,15H,1,9-11H2,2H3/t13-,15-,17-/m0/s1.
What are the key properties of methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,8S)-2-ethenylsulfonyl-5-oxo-3-phenyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 44573185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).