ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate

C21H29NO5 — CID 101231607

IUPACditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOc1ccc([C@@H]2C=C[C@@H](C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO5/c1-20(2,3)26-18(23)17-13-12-16(14-8-10-15(25-7)11-9-14)22(17)19(24)27-21(4,5)6/h8-13,16-17H,1-7H3/t16-,17-/m0/s1
InChIKeyDUUFAKQHZJNYNA-IRXDYDNUSA-N
MW375.47 g/mol
LogP4.25
Rot. Bonds3

About ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate

ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 101231607) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID101231607
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nameditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOc1ccc([C@@H]2C=C[C@@H](C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO5/c1-20(2,3)26-18(23)17-13-12-16(14-8-10-15(25-7)11-9-14)22(17)19(24)27-21(4,5)6/h8-13,16-17H,1-7H3/t16-,17-/m0/s1
InChIKeyDUUFAKQHZJNYNA-IRXDYDNUSA-N
XLogP4.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231603
tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134934834
1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101231596
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
CID 11276678
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 145270478
8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 138743421

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate (CID 101231607) is ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate is COc1ccc([C@@H]2C=C[C@@H](C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is DUUFAKQHZJNYNA-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29NO5/c1-20(2,3)26-18(23)17-13-12-16(14-8-10-15(25-7)11-9-14)22(17)19(24)27-21(4,5)6/h8-13,16-17H,1-7H3/t16-,17-/m0/s1.
What are the key properties of ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 101231607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).