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

C24H29NO6 — CID 135073015

IUPAC2-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
SMILESC=CC[C@]1(C(=O)OCC)[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H](c2ccccc2)N1CC#CC
InChIInChI=1S/C24H29NO6/c1-6-9-16-25-20(17-13-11-10-12-14-17)18(21(26)29-4)19(22(27)30-5)24(25,15-7-2)23(28)31-8-3/h7,10-14,18-20H,2,8,15-16H2,1,3-5H3/t18-,19-,20-,24-/m1/s1
InChIKeyZNZFNZFRVWDLOV-DBYOASNMSA-N
MW427.50 g/mol
LogP2.52
Rot. Bonds8

About 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

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 (PubChem CID 135073015) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID135073015
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name2-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
SMILESC=CC[C@]1(C(=O)OCC)[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H](c2ccccc2)N1CC#CC
InChIInChI=1S/C24H29NO6/c1-6-9-16-25-20(17-13-11-10-12-14-17)18(21(26)29-4)19(22(27)30-5)24(25,15-7-2)23(28)31-8-3/h7,10-14,18-20H,2,8,15-16H2,1,3-5H3/t18-,19-,20-,24-/m1/s1
InChIKeyZNZFNZFRVWDLOV-DBYOASNMSA-N
XLogP2.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560636
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538848
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945187
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945190
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945217
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 134954677
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
CID 134954681
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135006217
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-2-prop-2-enyl-1-prop-2-ynyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135072898
ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 134786980
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@]1(C(=O)OCC)[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H](c2ccccc2)N1CC#CC.
What is the InChIKey of 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?
The InChIKey is ZNZFNZFRVWDLOV-DBYOASNMSA-N. The full InChI is InChI=1S/C24H29NO6/c1-6-9-16-25-20(17-13-11-10-12-14-17)18(21(26)29-4)19(22(27)30-5)24(25,15-7-2)23(28)31-8-3/h7,10-14,18-20H,2,8,15-16H2,1,3-5H3/t18-,19-,20-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.50 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135073015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).