diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate

C30H39NO12 — CID 146276868

IUPACdiethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate
SMILESC#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccc(N3CCCC3C(=O)OCC)cc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O
InChIInChI=1S/C30H39NO12/c1-6-29(43-19(5)32)23(42-26(35)24(29)33)18-41-30(27(36)39-8-3,28(37)40-9-4)17-20-12-14-21(15-13-20)31-16-10-11-22(31)25(34)38-7-2/h1,12-15,22-24,26,33,35H,7-11,16-18H2,2-5H3/t22?,23-,24+,26?,29-/m1/s1
InChIKeyBAAWUNULYIJYPV-NFTHGRRBSA-N
MW605.64 g/mol
LogP0.66
Rot. Bonds13

About diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate

diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate (PubChem CID 146276868) has the molecular formula C30H39NO12 and a molecular weight of 605.64 g/mol. Its IUPAC name is diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate
PubChem CID146276868
Molecular FormulaC30H39NO12
Molecular Weight605.64 g/mol
Exact Mass605.25
IUPAC Namediethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate
SMILESC#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccc(N3CCCC3C(=O)OCC)cc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O
InChIInChI=1S/C30H39NO12/c1-6-29(43-19(5)32)23(42-26(35)24(29)33)18-41-30(27(36)39-8-3,28(37)40-9-4)17-20-12-14-21(15-13-20)31-16-10-11-22(31)25(34)38-7-2/h1,12-15,22-24,26,33,35H,7-11,16-18H2,2-5H3/t22?,23-,24+,26?,29-/m1/s1
InChIKeyBAAWUNULYIJYPV-NFTHGRRBSA-N
XLogP0.66
TPSA167.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate 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

diethyl 2-[[(2R,3R,4S)-3,4-diacetyloxy-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioate
CID 146282564
diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate
CID 146276746
diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-(pyridin-4-ylmethyl)propanedioate
CID 146276717
ethyl 1-(4-aminophenyl)piperidine-2-carboxylate
CID 21070762
diethyl 2-benzyl-2-[[(2S,3S,4R)-3,4,5-trihydroxy-3-prop-1-ynyloxolan-2-yl]methoxy]propanedioate
CID 171573846
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate
CID 146276659
ethyl 1-(4-sulfamoylphenyl)pyrrolidine-2-carboxylate
CID 62006690
[(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate
CID 175133074
ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
CID 43648340
ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane
CID 153379273
methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate
CID 146276688
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate (CID 146276868) is diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate is C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccc(N3CCCC3C(=O)OCC)cc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O.
What is the InChIKey of diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate?
The InChIKey is BAAWUNULYIJYPV-NFTHGRRBSA-N. The full InChI is InChI=1S/C30H39NO12/c1-6-29(43-19(5)32)23(42-26(35)24(29)33)18-41-30(27(36)39-8-3,28(37)40-9-4)17-20-12-14-21(15-13-20)31-16-10-11-22(31)25(34)38-7-2/h1,12-15,22-24,26,33,35H,7-11,16-18H2,2-5H3/t22?,23-,24+,26?,29-/m1/s1.
What are the key properties of diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate?
diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate has a molecular weight of 605.64 g/mol, XLogP of 0.66, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-ethynyl-4,5-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-ethoxycarbonylpyrrolidin-1-yl)phenyl]methyl]propanedioate is sourced from PubChem (CID 146276868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).