dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate

C19H23NO5 — CID 102358937

IUPACdimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(C(=O)OC)C[C@@H](O)CN2[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H23NO5/c1-24-17(22)15-11-19(18(23)25-2)10-14(21)12-20(19)16(15)9-8-13-6-4-3-5-7-13/h3-9,14-16,21H,10-12H2,1-2H3/b9-8+/t14-,15+,16+,19-/m1/s1
InChIKeyZUAQMYQQMRFFGY-KWXHPWAWSA-N
MW345.40 g/mol
LogP1.24
Rot. Bonds4

About dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate

dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (PubChem CID 102358937) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
PubChem CID102358937
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namedimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(C(=O)OC)C[C@@H](O)CN2[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H23NO5/c1-24-17(22)15-11-19(18(23)25-2)10-14(21)12-20(19)16(15)9-8-13-6-4-3-5-7-13/h3-9,14-16,21H,10-12H2,1-2H3/b9-8+/t14-,15+,16+,19-/m1/s1
InChIKeyZUAQMYQQMRFFGY-KWXHPWAWSA-N
XLogP1.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate with MolForge

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Related Compounds

methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 177212994
(2R,3R,5S,6R,7aS)-6-tert-butyl 2,7a-dimethyl 2-methyl-5-phenyl-3-((E)-styryl)hexahydro-1H-pyrrolizine-2,6,7a-tricarboxylate
CID 70698511
methyl (1S,2R,3R,8S)-2-(2-methoxy-2-oxoacetyl)-1-phenyl-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 101576331
methyl (3aS,4S,9aR,9bR)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate
CID 134845954
methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate
CID 134845955
2-O,6-O-ditert-butyl 8-O-methyl (2R,3R,5R,6R)-3,5-bis[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate
CID 134946967
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-1-but-2-ynyl-5-phenyl-2-prop-2-enylpyrrolidine-2,3,4-tricarboxylate
CID 135073015
trimethyl (1R,2R,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate
CID 138981898
trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate
CID 138982137
trimethyl (1S,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate
CID 138982138
(2R,3S,5S)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid
CID 16095923
5-Ethyl-2-(4-fluorophenyl)-5-(methoxycarbonyl)-1-methyl-3-pyrrolidinecarboxylic acid
CID 16413888

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (CID 102358937) is dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is COC(=O)[C@H]1C[C@@]2(C(=O)OC)C[C@@H](O)CN2[C@H]1/C=C/c1ccccc1.
What is the InChIKey of dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The InChIKey is ZUAQMYQQMRFFGY-KWXHPWAWSA-N. The full InChI is InChI=1S/C19H23NO5/c1-24-17(22)15-11-19(18(23)25-2)10-14(21)12-20(19)16(15)9-8-13-6-4-3-5-7-13/h3-9,14-16,21H,10-12H2,1-2H3/b9-8+/t14-,15+,16+,19-/m1/s1.
What are the key properties of dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is sourced from PubChem (CID 102358937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).