3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate

C19H25NO7 — CID 132559108

IUPAC3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)[C@H](c2ccc(OC)cc2)N[C@@H]1C(=O)OC
InChIInChI=1S/C19H25NO7/c1-5-26-17(21)13-14(18(22)27-6-2)16(19(23)25-4)20-15(13)11-7-9-12(24-3)10-8-11/h7-10,13-16,20H,5-6H2,1-4H3/t13?,14?,15-,16-/m0/s1
InChIKeyXBSWZFRHNLLLKR-CKUJCDMFSA-N
MW379.41 g/mol
LogP1.24
Rot. Bonds7

About 3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate

3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate (PubChem CID 132559108) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
PubChem CID132559108
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)[C@H](c2ccc(OC)cc2)N[C@@H]1C(=O)OC
InChIInChI=1S/C19H25NO7/c1-5-26-17(21)13-14(18(22)27-6-2)16(19(23)25-4)20-15(13)11-7-9-12(24-3)10-8-11/h7-10,13-16,20H,5-6H2,1-4H3/t13?,14?,15-,16-/m0/s1
InChIKeyXBSWZFRHNLLLKR-CKUJCDMFSA-N
XLogP1.24
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 135014587
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 102590884
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
3-O,4-O-diethyl 2-O-methyl (2R,3R,4S,5S)-5-(1-bromonaphthalen-2-yl)pyrrolidine-2,3,4-tricarboxylate
CID 132573396
ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10713605
trimethyl (2S,3R,4S,5R)-5-naphthalen-1-ylpyrrolidine-2,3,4-tricarboxylate
CID 101216745
ethyl (4R,5S)-4-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 11230866
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
ethyl 5-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842665
methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 134954025

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate (CID 132559108) is 3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate is CCOC(=O)C1C(C(=O)OCC)[C@H](c2ccc(OC)cc2)N[C@@H]1C(=O)OC.
What is the InChIKey of 3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate?
The InChIKey is XBSWZFRHNLLLKR-CKUJCDMFSA-N. The full InChI is InChI=1S/C19H25NO7/c1-5-26-17(21)13-14(18(22)27-6-2)16(19(23)25-4)20-15(13)11-7-9-12(24-3)10-8-11/h7-10,13-16,20H,5-6H2,1-4H3/t13?,14?,15-,16-/m0/s1.
What are the key properties of 3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate?
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate has a molecular weight of 379.41 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 132559108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).