4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate

C19H25N3O6 — CID 10982047

IUPAC4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2[N+](=O)[O-])C(C(=O)OC(C)(C)C)=C(C)N1N
InChIInChI=1S/C19H25N3O6/c1-6-27-18(24)16-15(12-9-7-8-10-13(12)22(25)26)14(11(2)21(16)20)17(23)28-19(3,4)5/h7-10,15-16H,6,20H2,1-5H3
InChIKeyPCDPWVNNCAOBON-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.42
Rot. Bonds5

About 4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate

4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate (PubChem CID 10982047) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate
PubChem CID10982047
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2[N+](=O)[O-])C(C(=O)OC(C)(C)C)=C(C)N1N
InChIInChI=1S/C19H25N3O6/c1-6-27-18(24)16-15(12-9-7-8-10-13(12)22(25)26)14(11(2)21(16)20)17(23)28-19(3,4)5/h7-10,15-16H,6,20H2,1-5H3
InChIKeyPCDPWVNNCAOBON-UHFFFAOYSA-N
XLogP2.42
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate
CID 11004038
5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 11036547
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000702
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 54448308
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948
tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 130270938
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate (CID 10982047) is 4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate is CCOC(=O)C1C(c2ccccc2[N+](=O)[O-])C(C(=O)OC(C)(C)C)=C(C)N1N.
What is the InChIKey of 4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate?
The InChIKey is PCDPWVNNCAOBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-6-27-18(24)16-15(12-9-7-8-10-13(12)22(25)26)14(11(2)21(16)20)17(23)28-19(3,4)5/h7-10,15-16H,6,20H2,1-5H3.
What are the key properties of 4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate?
4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.42, 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 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate is sourced from PubChem (CID 10982047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).