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

C35H43NO6 — CID 134946967

IUPAC2-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
SMILESCOC(=O)C12C[C@@H](C(=O)OC(C)(C)C)[C@@H](/C=C/c3ccccc3)N1[C@H](/C=C/c1ccccc1)[C@H](C(=O)OC(C)(C)C)C2
InChIInChI=1S/C35H43NO6/c1-33(2,3)41-30(37)26-22-35(32(39)40-7)23-27(31(38)42-34(4,5)6)29(21-19-25-16-12-9-13-17-25)36(35)28(26)20-18-24-14-10-8-11-15-24/h8-21,26-29H,22-23H2,1-7H3/b20-18+,21-19+/t26-,27-,28-,29-/m1/s1
InChIKeyUAFHSTNAHWSKON-VQEKVIAESA-N
MW573.73 g/mol
LogP6.09
Rot. Bonds7

About 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

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 (PubChem CID 134946967) has the molecular formula C35H43NO6 and a molecular weight of 573.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID134946967
Molecular FormulaC35H43NO6
Molecular Weight573.73 g/mol
Exact Mass573.31
IUPAC Name2-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
SMILESCOC(=O)C12C[C@@H](C(=O)OC(C)(C)C)[C@@H](/C=C/c3ccccc3)N1[C@H](/C=C/c1ccccc1)[C@H](C(=O)OC(C)(C)C)C2
InChIInChI=1S/C35H43NO6/c1-33(2,3)41-30(37)26-22-35(32(39)40-7)23-27(31(38)42-34(4,5)6)29(21-19-25-16-12-9-13-17-25)36(35)28(26)20-18-24-14-10-8-11-15-24/h8-21,26-29H,22-23H2,1-7H3/b20-18+,21-19+/t26-,27-,28-,29-/m1/s1
InChIKeyUAFHSTNAHWSKON-VQEKVIAESA-N
XLogP6.09
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506
5-O-tert-butyl 7-O-methyl (3S,5S,7R,7aS)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 15778335
2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-methyl-5,5-diphenylpyrrolidine-2,4-dicarboxylate
CID 16658312
(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
(2R,3S,5R,6R,7R,7aS)-2-tert-butyl 7a-methyl 6-nitro-3,7-diphenyl-5-((E)-styryl)hexahydro-1H-pyrrolizine-2,7a-dicarboxylate
CID 70698512
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
dimethyl (2S,3S,6R,8S)-6-hydroxy-3-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 102358937
4-O-tert-butyl 2-O-methyl (2R,4S,5R)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 102394856
dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate
CID 132539310
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
methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 134962694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12C[C@@H](C(=O)OC(C)(C)C)[C@@H](/C=C/c3ccccc3)N1[C@H](/C=C/c1ccccc1)[C@H](C(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is UAFHSTNAHWSKON-VQEKVIAESA-N. The full InChI is InChI=1S/C35H43NO6/c1-33(2,3)41-30(37)26-22-35(32(39)40-7)23-27(31(38)42-34(4,5)6)29(21-19-25-16-12-9-13-17-25)36(35)28(26)20-18-24-14-10-8-11-15-24/h8-21,26-29H,22-23H2,1-7H3/b20-18+,21-19+/t26-,27-,28-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 573.73 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134946967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).