1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate

C13H19NO6 — CID 15605811

IUPAC1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate
SMILESCOC(=O)C1=C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO6/c1-13(2,3)20-12(17)14-7-8(10(15)18-4)6-9(14)11(16)19-5/h6,9H,7H2,1-5H3/t9-/m0/s1
InChIKeyWDPQAXKDTGFRGB-VIFPVBQESA-N
MW285.30 g/mol
LogP0.88
Rot. Bonds2

About 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate

1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate (PubChem CID 15605811) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate
PubChem CID15605811
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate
SMILESCOC(=O)C1=C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO6/c1-13(2,3)20-12(17)14-7-8(10(15)18-4)6-9(14)11(16)19-5/h6,9H,7H2,1-5H3/t9-/m0/s1
InChIKeyWDPQAXKDTGFRGB-VIFPVBQESA-N
XLogP0.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.88
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-(1,1-Dimethylethyl) 2-methyl 4,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 10966228
1-Tert-butyl 3-methyl 1,2,5,6-tetrahydropyridine-1,3-dicarboxylate
CID 11128444
1-tert-butyl 2-methyl 4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 67387108
tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11953312
methyl (E)-4,4-dimethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pent-2-enoate
CID 135024220
3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
CID 11075524
3-O-ethyl 1-O-prop-2-enyl 5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
CID 17857877
1-O-tert-butyl 3-O-ethyl 5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
CID 17857968
3-Methyl-5-oxo-2,5-dihydro-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 57587457
tert-butyl (4S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58815016
methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate
CID 59967853
1-(Tert-butyl) 2-methyl (S)-4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 67387107

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate (CID 15605811) is 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate is COC(=O)C1=C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate?
The InChIKey is WDPQAXKDTGFRGB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO6/c1-13(2,3)20-12(17)14-7-8(10(15)18-4)6-9(14)11(16)19-5/h6,9H,7H2,1-5H3/t9-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate?
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate has a molecular weight of 285.30 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate is sourced from PubChem (CID 15605811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).