2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate

C34H41NO6 — CID 10792958

IUPAC2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCC(C)[C@@H]1[C@H](C(=O)OCC(C)(C)CO)C[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N1OCc1ccccc1
InChIInChI=1S/C34H41NO6/c1-24(2)30-28(32(37)39-23-34(3,4)22-36)20-29(35(30)40-21-25-14-8-5-9-15-25)33(38)41-31(26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,28-31,36H,20-23H2,1-4H3/t28-,29-,30-/m1/s1
InChIKeyLBICPKPQTNVHON-IDZRBWSNSA-N
MW559.70 g/mol
LogP5.73
Rot. Bonds12

About 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate

2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate (PubChem CID 10792958) has the molecular formula C34H41NO6 and a molecular weight of 559.70 g/mol. Its IUPAC name is 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate
PubChem CID10792958
Molecular FormulaC34H41NO6
Molecular Weight559.70 g/mol
Exact Mass559.29
IUPAC Name2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCC(C)[C@@H]1[C@H](C(=O)OCC(C)(C)CO)C[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N1OCc1ccccc1
InChIInChI=1S/C34H41NO6/c1-24(2)30-28(32(37)39-23-34(3,4)22-36)20-29(35(30)40-21-25-14-8-5-9-15-25)33(38)41-31(26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,28-31,36H,20-23H2,1-4H3/t28-,29-,30-/m1/s1
InChIKeyLBICPKPQTNVHON-IDZRBWSNSA-N
XLogP5.73
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-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

4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate
CID 10738498
benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate
CID 10602572
propan-2-yl (2S)-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988500
2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate
CID 10626126
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
CID 129196193
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxymethyl]cyclopropane-1-carboxylate;tert-butyl formate
CID 176979484
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate
CID 54543546
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190

Frequently Asked Questions

What is the IUPAC name of 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate (CID 10792958) is 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate is CC(C)[C@@H]1[C@H](C(=O)OCC(C)(C)CO)C[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N1OCc1ccccc1.
What is the InChIKey of 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate?
The InChIKey is LBICPKPQTNVHON-IDZRBWSNSA-N. The full InChI is InChI=1S/C34H41NO6/c1-24(2)30-28(32(37)39-23-34(3,4)22-36)20-29(35(30)40-21-25-14-8-5-9-15-25)33(38)41-31(26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,28-31,36H,20-23H2,1-4H3/t28-,29-,30-/m1/s1.
What are the key properties of 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate?
2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate has a molecular weight of 559.70 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 10792958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).