2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate

C19H25NO7 — CID 101396107

IUPAC2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
SMILESCOC(=O)C1CC(O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO7/c1-19(2,3)27-18(24)20-14(21)10-13(16(22)25-4)15(20)17(23)26-11-12-8-6-5-7-9-12/h5-9,13-15,21H,10-11H2,1-4H3/t13?,14?,15-/m0/s1
InChIKeyPJMGNTGJBCERLY-NRXISQOPSA-N
MW379.41 g/mol
LogP1.85
Rot. Bonds4

About 2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate

2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate (PubChem CID 101396107) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
PubChem CID101396107
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
SMILESCOC(=O)C1CC(O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO7/c1-19(2,3)27-18(24)20-14(21)10-13(16(22)25-4)15(20)17(23)26-11-12-8-6-5-7-9-12/h5-9,13-15,21H,10-11H2,1-4H3/t13?,14?,15-/m0/s1
InChIKeyPJMGNTGJBCERLY-NRXISQOPSA-N
XLogP1.85
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.85
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

2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617308
1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 57332592
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
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 118241547

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate (CID 101396107) is 2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate is COC(=O)C1CC(O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate?
The InChIKey is PJMGNTGJBCERLY-NRXISQOPSA-N. The full InChI is InChI=1S/C19H25NO7/c1-19(2,3)27-18(24)20-14(21)10-13(16(22)25-4)15(20)17(23)26-11-12-8-6-5-7-9-12/h5-9,13-15,21H,10-11H2,1-4H3/t13?,14?,15-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate?
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate has a molecular weight of 379.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate is sourced from PubChem (CID 101396107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).