4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

C17H22N4O7 — CID 122480526

IUPAC4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)OCCCn2cnnc2)N(C(C)=O)C1
InChIInChI=1S/C17H22N4O7/c1-12(22)21-9-13(28-16(24)5-4-15(23)26-2)8-14(21)17(25)27-7-3-6-20-10-18-19-11-20/h4-5,10-11,13-14H,3,6-9H2,1-2H3/b5-4+/t13-,14+/m1/s1
InChIKeyDABKZPUTFMCXSY-WEHDMVHDSA-N
MW394.38 g/mol
LogP-0.53
Rot. Bonds8

About 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122480526) has the molecular formula C17H22N4O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122480526
Molecular FormulaC17H22N4O7
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)OCCCn2cnnc2)N(C(C)=O)C1
InChIInChI=1S/C17H22N4O7/c1-12(22)21-9-13(28-16(24)5-4-15(23)26-2)8-14(21)17(25)27-7-3-6-20-10-18-19-11-20/h4-5,10-11,13-14H,3,6-9H2,1-2H3/b5-4+/t13-,14+/m1/s1
InChIKeyDABKZPUTFMCXSY-WEHDMVHDSA-N
XLogP-0.53
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482376
4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482194
4-O-[(5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 145134579
4-O-[(3R,5S)-5-(2-methoxyethylcarbamoyl)-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122480529
4-O-[(3R,5S)-5-[bis(2-ethoxyethyl)carbamoyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482295
(2R,4R)-1-acetyl-4-methoxypyrrolidine-2-carbohydrazide
CID 124708906
ethyl (2S,4S)-1-acetyl-4-sulfanylpyrrolidine-2-carboxylate
CID 24952897
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
CID 170975821
4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482201
methyl (2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
CID 68783726
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 122480526) is 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)OCCCn2cnnc2)N(C(C)=O)C1.
What is the InChIKey of 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is DABKZPUTFMCXSY-WEHDMVHDSA-N. The full InChI is InChI=1S/C17H22N4O7/c1-12(22)21-9-13(28-16(24)5-4-15(23)26-2)8-14(21)17(25)27-7-3-6-20-10-18-19-11-20/h4-5,10-11,13-14H,3,6-9H2,1-2H3/b5-4+/t13-,14+/m1/s1.
What are the key properties of 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 394.38 g/mol, XLogP of -0.53, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R,5S)-1-acetyl-5-[3-(1,2,4-triazol-4-yl)propoxycarbonyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122480526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).