tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C20H28N2O5 — CID 71133767

IUPACtert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])c(OC(C)C)cc1C1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O5/c1-13(2)26-18-12-15(14(3)11-17(18)22(24)25)16-9-7-8-10-21(16)19(23)27-20(4,5)6/h7-8,11-13,16H,9-10H2,1-6H3
InChIKeyWPQWBUFUIWZIOO-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 71133767) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID71133767
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])c(OC(C)C)cc1C1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O5/c1-13(2)26-18-12-15(14(3)11-17(18)22(24)25)16-9-7-8-10-21(16)19(23)27-20(4,5)6/h7-8,11-13,16H,9-10H2,1-6H3
InChIKeyWPQWBUFUIWZIOO-UHFFFAOYSA-N
XLogP4.93
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138678730
tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 59764484
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 130270938
tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate
CID 91009823
tert-butyl 4-[2-methyl-4-(methylamino)-5-propan-2-yloxyphenyl]piperidine-1-carboxylate
CID 125396711
tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 59764542
tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162524295
tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline
CID 159218997
tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate
CID 23659015
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl 2-[2-(1-methylpyrazol-4-yl)-5-nitro-4-(propan-2-ylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175916488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 71133767) is tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc([N+](=O)[O-])c(OC(C)C)cc1C1CC=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WPQWBUFUIWZIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-13(2)26-18-12-15(14(3)11-17(18)22(24)25)16-9-7-8-10-21(16)19(23)27-20(4,5)6/h7-8,11-13,16H,9-10H2,1-6H3.
What are the key properties of tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71133767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).