tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate

C16H20N2O5 — CID 134589298

IUPACtert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H20N2O5/c1-16(2,3)23-15(19)17-8-7-11(10-17)13-6-5-12(18(20)21)9-14(13)22-4/h5-7,9H,8,10H2,1-4H3
InChIKeyKMGQVIZMDLCVSI-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 134589298) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID134589298
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nametert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H20N2O5/c1-16(2,3)23-15(19)17-8-7-11(10-17)13-6-5-12(18(20)21)9-14(13)22-4/h5-7,9H,8,10H2,1-4H3
InChIKeyKMGQVIZMDLCVSI-UHFFFAOYSA-N
XLogP3.24
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate 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

butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 178084252
tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate
CID 90178249
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 167591687
tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
CID 140860823
tert-butyl 5-(5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 178084020
tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 134348949
tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165118345
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate (CID 134589298) is tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate is COc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is KMGQVIZMDLCVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(2,3)23-15(19)17-8-7-11(10-17)13-6-5-12(18(20)21)9-14(13)22-4/h5-7,9H,8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 134589298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).