1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate

C18H23NO5 — CID 142553769

IUPAC1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate
SMILESCCCCOC(=O)N1C[C@H](C(=O)OC)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C18H23NO5/c1-3-4-10-24-18(22)19-12-15(17(21)23-2)14(16(19)20)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyAUVARHFRVBPAGA-CABCVRRESA-N
MW333.38 g/mol
LogP2.41
Rot. Bonds6

About 1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate

1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 142553769) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate
PubChem CID142553769
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate
SMILESCCCCOC(=O)N1C[C@H](C(=O)OC)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C18H23NO5/c1-3-4-10-24-18(22)19-12-15(17(21)23-2)14(16(19)20)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyAUVARHFRVBPAGA-CABCVRRESA-N
XLogP2.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
CID 138523447
2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
CID 138523437
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 71204712
1-(2-amino-2-oxoethyl)-4-benzyl-5-oxopyrrolidine-3-carboxylic acid
CID 138523461
1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate
CID 67068549
butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 118024658
butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175726804
butyl 3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
CID 70214162
butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
CID 70214164
butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156500442

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate (CID 142553769) is 1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate is CCCCOC(=O)N1C[C@H](C(=O)OC)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of 1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is AUVARHFRVBPAGA-CABCVRRESA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-4-10-24-18(22)19-12-15(17(21)23-2)14(16(19)20)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate?
1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-methyl (3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 142553769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).