4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate

C20H29NO6 — CID 10738498

IUPAC4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C)[C@@H](C(=O)OCC(C)(C)CO)CN1OCc1ccccc1
InChIInChI=1S/C20H29NO6/c1-14-16(18(23)26-13-20(2,3)12-22)10-21(17(14)19(24)25-4)27-11-15-8-6-5-7-9-15/h5-9,14,16-17,22H,10-13H2,1-4H3/t14-,16+,17-/m1/s1
InChIKeyMXRLGJTUUHYKAD-HYVNUMGLSA-N
MW379.45 g/mol
LogP1.79
Rot. Bonds8

About 4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate

4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate (PubChem CID 10738498) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate
PubChem CID10738498
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C)[C@@H](C(=O)OCC(C)(C)CO)CN1OCc1ccccc1
InChIInChI=1S/C20H29NO6/c1-14-16(18(23)26-13-20(2,3)12-22)10-21(17(14)19(24)25-4)27-11-15-8-6-5-7-9-15/h5-9,14,16-17,22H,10-13H2,1-4H3/t14-,16+,17-/m1/s1
InChIKeyMXRLGJTUUHYKAD-HYVNUMGLSA-N
XLogP1.79
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-benzhydryl 4-O-(3-hydroxy-2,2-dimethylpropyl) (2R,4R,5R)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2,4-dicarboxylate
CID 10792958
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89001136
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate (CID 10738498) is 4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1[C@H](C)[C@@H](C(=O)OCC(C)(C)CO)CN1OCc1ccccc1.
What is the InChIKey of 4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate?
The InChIKey is MXRLGJTUUHYKAD-HYVNUMGLSA-N. The full InChI is InChI=1S/C20H29NO6/c1-14-16(18(23)26-13-20(2,3)12-22)10-21(17(14)19(24)25-4)27-11-15-8-6-5-7-9-15/h5-9,14,16-17,22H,10-13H2,1-4H3/t14-,16+,17-/m1/s1.
What are the key properties of 4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate?
4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate has a molecular weight of 379.45 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-hydroxy-2,2-dimethylpropyl) 2-O-methyl (2R,3R,4R)-3-methyl-1-phenylmethoxypyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 10738498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).