tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate

C17H25N3O4 — CID 133395563

IUPACtert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-12-11-13(18-16(21)24-17(2,3)4)9-10-19(12)14-7-5-6-8-15(14)20(22)23/h5-8,12-13H,9-11H2,1-4H3,(H,18,21)
InChIKeyVOVHOTQAPZBGMB-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate

tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate (PubChem CID 133395563) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
PubChem CID133395563
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-12-11-13(18-16(21)24-17(2,3)4)9-10-19(12)14-7-5-6-8-15(14)20(22)23/h5-8,12-13H,9-11H2,1-4H3,(H,18,21)
InChIKeyVOVHOTQAPZBGMB-UHFFFAOYSA-N
XLogP3.48
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
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 N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
CID 133395523
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[2-methyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]carbamate
CID 133395620
tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395576
tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395636
tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate (CID 133395563) is tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CCN1c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate?
The InChIKey is VOVHOTQAPZBGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-11-13(18-16(21)24-17(2,3)4)9-10-19(12)14-7-5-6-8-15(14)20(22)23/h5-8,12-13H,9-11H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate?
tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 133395563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).