benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate

C24H27NO9 — CID 101195349

IUPACbenzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)CN2C(=O)OCc2ccccc2)oc1C
InChIInChI=1S/C24H27NO9/c1-5-30-23(28)18-11-19(32-14(18)2)21-22(34-16(4)27)20(33-15(3)26)12-25(21)24(29)31-13-17-9-7-6-8-10-17/h6-11,20-22H,5,12-13H2,1-4H3/t20-,21-,22-/m1/s1
InChIKeyBKFDJSKCPXDWNA-YPAWHYETSA-N
MW473.48 g/mol
LogP3.32
Rot. Bonds7

About benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate

benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate (PubChem CID 101195349) has the molecular formula C24H27NO9 and a molecular weight of 473.48 g/mol. Its IUPAC name is benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate
PubChem CID101195349
Molecular FormulaC24H27NO9
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Namebenzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)CN2C(=O)OCc2ccccc2)oc1C
InChIInChI=1S/C24H27NO9/c1-5-30-23(28)18-11-19(32-14(18)2)21-22(34-16(4)27)20(33-15(3)26)12-25(21)24(29)31-13-17-9-7-6-8-10-17/h6-11,20-22H,5,12-13H2,1-4H3/t20-,21-,22-/m1/s1
InChIKeyBKFDJSKCPXDWNA-YPAWHYETSA-N
XLogP3.32
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate 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

benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
benzyl (2R,4aR,7S,8R,8aR)-7-acetyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 15170697
benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 174471798
benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 102021266
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 101009575
benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate
CID 23258331
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate
CID 54533313
benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90697566

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate (CID 101195349) is benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate is CCOC(=O)c1cc([C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)CN2C(=O)OCc2ccccc2)oc1C.
What is the InChIKey of benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is BKFDJSKCPXDWNA-YPAWHYETSA-N. The full InChI is InChI=1S/C24H27NO9/c1-5-30-23(28)18-11-19(32-14(18)2)21-22(34-16(4)27)20(33-15(3)26)12-25(21)24(29)31-13-17-9-7-6-8-10-17/h6-11,20-22H,5,12-13H2,1-4H3/t20-,21-,22-/m1/s1.
What are the key properties of benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate?
benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 473.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101195349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).