4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate

C20H26N2O7 — CID 11004038

IUPAC4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)[C@]1(O)[C@@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC(C)(C)C)=C(C)N1C
InChIInChI=1S/C20H26N2O7/c1-7-28-18(24)20(25)16(13-10-8-9-11-14(13)22(26)27)15(12(2)21(20)6)17(23)29-19(3,4)5/h8-11,16,25H,7H2,1-6H3/t16-,20+/m0/s1
InChIKeyMOOJQQQRGHVYGE-OXJNMPFZSA-N
MW406.44 g/mol
LogP2.49
Rot. Bonds5

About 4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate

4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate (PubChem CID 11004038) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate
PubChem CID11004038
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)[C@]1(O)[C@@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC(C)(C)C)=C(C)N1C
InChIInChI=1S/C20H26N2O7/c1-7-28-18(24)20(25)16(13-10-8-9-11-14(13)22(26)27)15(12(2)21(20)6)17(23)29-19(3,4)5/h8-11,16,25H,7H2,1-6H3/t16-,20+/m0/s1
InChIKeyMOOJQQQRGHVYGE-OXJNMPFZSA-N
XLogP2.49
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
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tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 130270938
dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 102146847
diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate
CID 91200233
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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate (CID 11004038) is 4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate is CCOC(=O)[C@]1(O)[C@@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC(C)(C)C)=C(C)N1C.
What is the InChIKey of 4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate?
The InChIKey is MOOJQQQRGHVYGE-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-7-28-18(24)20(25)16(13-10-8-9-11-14(13)22(26)27)15(12(2)21(20)6)17(23)29-19(3,4)5/h8-11,16,25H,7H2,1-6H3/t16-,20+/m0/s1.
What are the key properties of 4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate?
4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 11004038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).