trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate

C21H25NO6 — CID 138982137

IUPACtrimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCCN2[C@@](/C=C/c2ccccc2)(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C21H25NO6/c1-26-18(23)16-15-10-7-13-22(15)21(20(25)28-3,17(16)19(24)27-2)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15-17H,7,10,13H2,1-3H3/b12-11+/t15-,16-,17+,21+/m0/s1
InChIKeyHZQWZUFYOPGKGF-WDYCOLCBSA-N
MW387.43 g/mol
LogP1.67
Rot. Bonds5

About trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate

trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate (PubChem CID 138982137) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate
PubChem CID138982137
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Nametrimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCCN2[C@@](/C=C/c2ccccc2)(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C21H25NO6/c1-26-18(23)16-15-10-7-13-22(15)21(20(25)28-3,17(16)19(24)27-2)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15-17H,7,10,13H2,1-3H3/b12-11+/t15-,16-,17+,21+/m0/s1
InChIKeyHZQWZUFYOPGKGF-WDYCOLCBSA-N
XLogP1.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

trimethyl (2S,3S,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 12012190
2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506
trimethyl (2S,3R,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 59045128
methyl (1S,3R,3aS,6aR)-1-[[acetyl(methyl)amino]methyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246952
methyl (1S,3R,3aS,6aR)-1-[[acetyl(ethyl)amino]methyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44247072
methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 177212994
ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 10957133
Methyl (3ar,4s,6r,6as)-4-methyl-1,3-dioxo-6-phenylhexahydrofuro[3,4-c]pyrrole-4-carboxylate
CID 13968862
trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14004765
2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate
CID 14031404
trimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14062313
trimethyl (2R,3R,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14062314

Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate (CID 138982137) is trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate is COC(=O)[C@H]1[C@@H]2CCCN2[C@@](/C=C/c2ccccc2)(C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate?
The InChIKey is HZQWZUFYOPGKGF-WDYCOLCBSA-N. The full InChI is InChI=1S/C21H25NO6/c1-26-18(23)16-15-10-7-13-22(15)21(20(25)28-3,17(16)19(24)27-2)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15-17H,7,10,13H2,1-3H3/b12-11+/t15-,16-,17+,21+/m0/s1.
What are the key properties of trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate?
trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate has a molecular weight of 387.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,2S,3R,8S)-3-[(E)-2-phenylethenyl]-1,2,5,6,7,8-hexahydropyrrolizine-1,2,3-tricarboxylate is sourced from PubChem (CID 138982137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).