1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate

C14H21NO7 — CID 102051304

IUPAC1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(O)[C@H]([C@@H](C)O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H21NO7/c1-6-21-12(19)8-10(17)9(7(2)16)15(11(8)18)13(20)22-14(3,4)5/h7,9,16-17H,6H2,1-5H3/t7-,9+/m1/s1
InChIKeyWYUZZINYKGBBRE-APPZFPTMSA-N
MW315.32 g/mol
LogP0.89
Rot. Bonds3

About 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate (PubChem CID 102051304) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate
PubChem CID102051304
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(O)[C@H]([C@@H](C)O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H21NO7/c1-6-21-12(19)8-10(17)9(7(2)16)15(11(8)18)13(20)22-14(3,4)5/h7,9,16-17H,6H2,1-5H3/t7-,9+/m1/s1
InChIKeyWYUZZINYKGBBRE-APPZFPTMSA-N
XLogP0.89
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate
CID 54735971
3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid
CID 155383082
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
1-O-tert-butyl 5-O-ethyl 4-hydroxy-6-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59255988
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 11806783
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate
CID 10566836
tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
CID 155538449
5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 177302695
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate (CID 102051304) is 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate is CCOC(=O)C1=C(O)[C@H]([C@@H](C)O)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate?
The InChIKey is WYUZZINYKGBBRE-APPZFPTMSA-N. The full InChI is InChI=1S/C14H21NO7/c1-6-21-12(19)8-10(17)9(7(2)16)15(11(8)18)13(20)22-14(3,4)5/h7,9,16-17H,6H2,1-5H3/t7-,9+/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate has a molecular weight of 315.32 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 102051304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).