diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate

C24H27NO6 — CID 102326618

IUPACdiethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccccc2)[C@H](C=O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H27NO6/c1-4-30-22(27)24(23(28)31-5-2)20(16-11-13-18(29-3)14-12-16)19(15-26)21(25-24)17-9-7-6-8-10-17/h6-15,19-21,25H,4-5H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyFKELDNFRZLUNAH-NJDAHSKKSA-N
MW425.48 g/mol
LogP2.80
Rot. Bonds8

About diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate

diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate (PubChem CID 102326618) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate
PubChem CID102326618
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Namediethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccccc2)[C@H](C=O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H27NO6/c1-4-30-22(27)24(23(28)31-5-2)20(16-11-13-18(29-3)14-12-16)19(15-26)21(25-24)17-9-7-6-8-10-17/h6-15,19-21,25H,4-5H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyFKELDNFRZLUNAH-NJDAHSKKSA-N
XLogP2.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate 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

methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 169096901
methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 169096886
methyl (2S,3S,4S,5S)-3-(4-ethoxyphenyl)-2-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 169096890
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538849
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957506
(2S,4S,5R)-2-ethyl-4-(2-methoxyethylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56747612
(2S*,4S*,5R*)-2-ethyl-4-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}carbonyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56750191
methyl (2R,3S,4R,5R)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 172439528
methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 172443629
methyl (2R,3S,4R,5R)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 172445504
methyl (2R,3S,4R,5R)-3-(4-ethoxyphenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 172448707
methyl (2R,3R,4R,5R)-3-(4-ethoxyphenyl)-2-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 172459471

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate (CID 102326618) is diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H](c2ccccc2)[C@H](C=O)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate?
The InChIKey is FKELDNFRZLUNAH-NJDAHSKKSA-N. The full InChI is InChI=1S/C24H27NO6/c1-4-30-22(27)24(23(28)31-5-2)20(16-11-13-18(29-3)14-12-16)19(15-26)21(25-24)17-9-7-6-8-10-17/h6-15,19-21,25H,4-5H2,1-3H3/t19-,20-,21-/m1/s1.
What are the key properties of diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate?
diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate has a molecular weight of 425.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,4R,5S)-4-formyl-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102326618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).