1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate

C28H33NO7 — CID 10743834

IUPAC1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOc1ccc(C(=O)[C@H]2CN(C(=O)OCc3ccccc3)[C@H](C(=O)OCC)[C@H]2CC=O)cc1
InChIInChI=1S/C28H33NO7/c1-3-5-17-35-22-13-11-21(12-14-22)26(31)24-18-29(25(23(24)15-16-30)27(32)34-4-2)28(33)36-19-20-9-7-6-8-10-20/h6-14,16,23-25H,3-5,15,17-19H2,1-2H3/t23-,24-,25-/m0/s1
InChIKeyDWNXGNVGSDMXTG-SDHOMARFSA-N
MW495.57 g/mol
LogP4.45
Rot. Bonds12

About 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 10743834) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID10743834
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOc1ccc(C(=O)[C@H]2CN(C(=O)OCc3ccccc3)[C@H](C(=O)OCC)[C@H]2CC=O)cc1
InChIInChI=1S/C28H33NO7/c1-3-5-17-35-22-13-11-21(12-14-22)26(31)24-18-29(25(23(24)15-16-30)27(32)34-4-2)28(33)36-19-20-9-7-6-8-10-20/h6-14,16,23-25H,3-5,15,17-19H2,1-2H3/t23-,24-,25-/m0/s1
InChIKeyDWNXGNVGSDMXTG-SDHOMARFSA-N
XLogP4.45
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10720040
2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 10769195
1-O-benzyl 2-O-ethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-1,2-dicarboxylate
CID 10675273
2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 10624157
1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10600960
1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-fluorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10504517
2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate
CID 70340717
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10336686
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3R,3aR,6aS)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 154809480

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate (CID 10743834) is 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate is CCCCOc1ccc(C(=O)[C@H]2CN(C(=O)OCc3ccccc3)[C@H](C(=O)OCC)[C@H]2CC=O)cc1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is DWNXGNVGSDMXTG-SDHOMARFSA-N. The full InChI is InChI=1S/C28H33NO7/c1-3-5-17-35-22-13-11-21(12-14-22)26(31)24-18-29(25(23(24)15-16-30)27(32)34-4-2)28(33)36-19-20-9-7-6-8-10-20/h6-14,16,23-25H,3-5,15,17-19H2,1-2H3/t23-,24-,25-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 495.57 g/mol, XLogP of 4.45, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10743834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).