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

C28H33NO7 — CID 10720040

IUPAC1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOc1cccc(C(=O)[C@H]2CN(C(=O)OCc3ccccc3)[C@H](C(=O)OCC)[C@H]2CC=O)c1
InChIInChI=1S/C28H33NO7/c1-3-5-16-35-22-13-9-12-21(17-22)26(31)24-18-29(25(23(24)14-15-30)27(32)34-4-2)28(33)36-19-20-10-7-6-8-11-20/h6-13,15,17,23-25H,3-5,14,16,18-19H2,1-2H3/t23-,24-,25-/m0/s1
InChIKeySQXLYFRHMCZDGG-SDHOMARFSA-N
MW495.57 g/mol
LogP4.45
Rot. Bonds12

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

1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 10720040) 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-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID10720040
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOc1cccc(C(=O)[C@H]2CN(C(=O)OCc3ccccc3)[C@H](C(=O)OCC)[C@H]2CC=O)c1
InChIInChI=1S/C28H33NO7/c1-3-5-16-35-22-13-9-12-21(17-22)26(31)24-18-29(25(23(24)14-15-30)27(32)34-4-2)28(33)36-19-20-10-7-6-8-11-20/h6-13,15,17,23-25H,3-5,14,16,18-19H2,1-2H3/t23-,24-,25-/m0/s1
InChIKeySQXLYFRHMCZDGG-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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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate (CID 10720040) is 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate is CCCCOc1cccc(C(=O)[C@H]2CN(C(=O)OCc3ccccc3)[C@H](C(=O)OCC)[C@H]2CC=O)c1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SQXLYFRHMCZDGG-SDHOMARFSA-N. The full InChI is InChI=1S/C28H33NO7/c1-3-5-16-35-22-13-9-12-21(17-22)26(31)24-18-29(25(23(24)14-15-30)27(32)34-4-2)28(33)36-19-20-10-7-6-8-11-20/h6-13,15,17,23-25H,3-5,14,16,18-19H2,1-2H3/t23-,24-,25-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-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-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10720040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).