1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate

C18H27NO6 — CID 12966477

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCC/C=C(/C(=O)OCC)[C@H]1C=C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO6/c1-7-9-12(15(20)24-8-2)13-10-11-14(16(21)23-6)19(13)17(22)25-18(3,4)5/h9-11,13-14H,7-8H2,1-6H3/b12-9+/t13-,14+/m1/s1
InChIKeyLLZRYJNKHBRYCR-NEKXEHSPSA-N
MW353.42 g/mol
LogP2.60
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 12966477) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID12966477
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCC/C=C(/C(=O)OCC)[C@H]1C=C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO6/c1-7-9-12(15(20)24-8-2)13-10-11-14(16(21)23-6)19(13)17(22)25-18(3,4)5/h9-11,13-14H,7-8H2,1-6H3/b12-9+/t13-,14+/m1/s1
InChIKeyLLZRYJNKHBRYCR-NEKXEHSPSA-N
XLogP2.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R,5R)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10357383
tert-butyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11953312
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-2,5-dihydropyrrole-1,2,4-tricarboxylate
CID 15605811
1-O-ethyl 6-O-methyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate
CID 49765269
tert-Butyl (S)-4-(4-ethoxy-4-oxobut-2-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 134864365
triethyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate
CID 138965272
Bcmktzrrrhihsd-pknbqfbnsa-
CID 21727477
dimethyl (E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enedioate
CID 100924407
(1R,4S)-7-tert-butyl 2,3-dimethyl 7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
CID 11109638
7-Azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylic acid 2,3-dimethyl 7-tert-butyl ester
CID 14085413
8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 15287131
1-O-tert-butyl 3-O-ethyl 5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
CID 17857968

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate (CID 12966477) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate is CC/C=C(/C(=O)OCC)[C@H]1C=C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is LLZRYJNKHBRYCR-NEKXEHSPSA-N. The full InChI is InChI=1S/C18H27NO6/c1-7-9-12(15(20)24-8-2)13-10-11-14(16(21)23-6)19(13)17(22)25-18(3,4)5/h9-11,13-14H,7-8H2,1-6H3/b12-9+/t13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.60, 5 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-methyl (2S,5R)-5-[(E)-1-ethoxy-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 12966477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).