3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate

C19H25NO6 — CID 10642456

IUPAC3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C19H25NO6/c1-11(2)26-18(23)19(3)14(17(22)25-5)13(16(21)24-4)15(20-19)12-9-7-6-8-10-12/h6-11,13-15,20H,1-5H3/t13-,14+,15-,19-/m1/s1
InChIKeyPHORJEYHCRTNCV-NXEZDXNNSA-N
MW363.41 g/mol
LogP1.62
Rot. Bonds5

About 3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate

3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate (PubChem CID 10642456) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
PubChem CID10642456
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C19H25NO6/c1-11(2)26-18(23)19(3)14(17(22)25-5)13(16(21)24-4)15(20-19)12-9-7-6-8-10-12/h6-11,13-15,20H,1-5H3/t13-,14+,15-,19-/m1/s1
InChIKeyPHORJEYHCRTNCV-NXEZDXNNSA-N
XLogP1.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
dimethyl (2R,3R,4R,5S)-2-ethyl-3-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 135007567
dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate
CID 101222066
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415
propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 10739825
trimethyl (2R,3S,4S,5S)-2-benzyl-5-pyridin-2-ylpyrrolidine-2,3,4-tricarboxylate
CID 50908491
3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
CID 132597008
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 101412379
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate (CID 10642456) is 3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate is COC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of 3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The InChIKey is PHORJEYHCRTNCV-NXEZDXNNSA-N. The full InChI is InChI=1S/C19H25NO6/c1-11(2)26-18(23)19(3)14(17(22)25-5)13(16(21)24-4)15(20-19)12-9-7-6-8-10-12/h6-11,13-15,20H,1-5H3/t13-,14+,15-,19-/m1/s1.
What are the key properties of 3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 10642456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).