1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate

C16H19NO6 — CID 18391513

IUPAC1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)C1C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO6/c1-21-14(18)12-8-13(15(19)22-2)17(9-12)16(20)23-10-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyVFLKUGOZEYYCCP-ABLWVSNPSA-N
MW321.33 g/mol
LogP1.36
Rot. Bonds4

About 1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate

1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate (PubChem CID 18391513) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
PubChem CID18391513
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)C1C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO6/c1-21-14(18)12-8-13(15(19)22-2)17(9-12)16(20)23-10-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyVFLKUGOZEYYCCP-ABLWVSNPSA-N
XLogP1.36
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
CID 86727789
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride
CID 56924297
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate (CID 18391513) is 1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate is COC(=O)C1C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate?
The InChIKey is VFLKUGOZEYYCCP-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H19NO6/c1-21-14(18)12-8-13(15(19)22-2)17(9-12)16(20)23-10-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of 1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate?
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate has a molecular weight of 321.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 18391513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).