tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate

C18H24N2O5 — CID 134194715

IUPACtert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate
SMILESCc1ccc(N2CC(C)(C(=O)OC(C)(C)C)CCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-12-6-7-13(14(10-12)20(23)24)19-11-18(5,9-8-15(19)21)16(22)25-17(2,3)4/h6-7,10H,8-9,11H2,1-5H3
InChIKeyBEJMENBCFIJHRE-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate

tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate (PubChem CID 134194715) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate
PubChem CID134194715
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate
SMILESCc1ccc(N2CC(C)(C(=O)OC(C)(C)C)CCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-12-6-7-13(14(10-12)20(23)24)19-11-18(5,9-8-15(19)21)16(22)25-17(2,3)4/h6-7,10H,8-9,11H2,1-5H3
InChIKeyBEJMENBCFIJHRE-UHFFFAOYSA-N
XLogP3.38
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.38
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'}

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate
CID 122472988
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168684764
(3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98067980
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
CID 2834581
1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one
CID 122472932
dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635662
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
CID 60702078
2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 63344088
tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173424493
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate?
The IUPAC name of tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate (CID 134194715) is tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate is Cc1ccc(N2CC(C)(C(=O)OC(C)(C)C)CCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate?
The InChIKey is BEJMENBCFIJHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-12-6-7-13(14(10-12)20(23)24)19-11-18(5,9-8-15(19)21)16(22)25-17(2,3)4/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate?
tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 134194715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).