diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate

C24H29NO5 — CID 101342538

IUPACdiethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(c2ccccc2)[C@H](c2ccccc2)C[C@]1(C)OC
InChIInChI=1S/C24H29NO5/c1-5-29-21(26)24(22(27)30-6-2)23(3,28-4)17-20(18-13-9-7-10-14-18)25(24)19-15-11-8-12-16-19/h7-16,20H,5-6,17H2,1-4H3/t20-,23-/m0/s1
InChIKeyQNWRPIHOUVOBEJ-REWPJTCUSA-N
MW411.50 g/mol
LogP3.91
Rot. Bonds7

About diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate

diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate (PubChem CID 101342538) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate
PubChem CID101342538
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namediethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(c2ccccc2)[C@H](c2ccccc2)C[C@]1(C)OC
InChIInChI=1S/C24H29NO5/c1-5-29-21(26)24(22(27)30-6-2)23(3,28-4)17-20(18-13-9-7-10-14-18)25(24)19-15-11-8-12-16-19/h7-16,20H,5-6,17H2,1-4H3/t20-,23-/m0/s1
InChIKeyQNWRPIHOUVOBEJ-REWPJTCUSA-N
XLogP3.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate (CID 101342538) is diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N(c2ccccc2)[C@H](c2ccccc2)C[C@]1(C)OC.
What is the InChIKey of diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate?
The InChIKey is QNWRPIHOUVOBEJ-REWPJTCUSA-N. The full InChI is InChI=1S/C24H29NO5/c1-5-29-21(26)24(22(27)30-6-2)23(3,28-4)17-20(18-13-9-7-10-14-18)25(24)19-15-11-8-12-16-19/h7-16,20H,5-6,17H2,1-4H3/t20-,23-/m0/s1.
What are the key properties of diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate?
diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,5S)-3-methoxy-3-methyl-1,5-diphenylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 101342538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).