1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate

C24H33NO6 — CID 58566064

IUPAC1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)/C(C)=C\CC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO6/c1-17(21(26)29-5)10-9-13-19-14-15-20(22(27)31-24(2,3)4)25(19)23(28)30-16-18-11-7-6-8-12-18/h6-8,10-12,19-20H,9,13-16H2,1-5H3/b17-10-/t19-,20+/m1/s1
InChIKeyIWHXDFXRSIUWIF-UGHSFDSUSA-N
MW431.53 g/mol
LogP4.40
Rot. Bonds7

About 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 58566064) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID58566064
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)/C(C)=C\CC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO6/c1-17(21(26)29-5)10-9-13-19-14-15-20(22(27)31-24(2,3)4)25(19)23(28)30-16-18-11-7-6-8-12-18/h6-8,10-12,19-20H,9,13-16H2,1-5H3/b17-10-/t19-,20+/m1/s1
InChIKeyIWHXDFXRSIUWIF-UGHSFDSUSA-N
XLogP4.40
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate 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 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate (CID 58566064) is 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate is COC(=O)/C(C)=C\CC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is IWHXDFXRSIUWIF-UGHSFDSUSA-N. The full InChI is InChI=1S/C24H33NO6/c1-17(21(26)29-5)10-9-13-19-14-15-20(22(27)31-24(2,3)4)25(19)23(28)30-16-18-11-7-6-8-12-18/h6-8,10-12,19-20H,9,13-16H2,1-5H3/b17-10-/t19-,20+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-[(Z)-5-methoxy-4-methyl-5-oxopent-3-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58566064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).