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

C17H25N3O4 — CID 69042348

IUPACtert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
SMILESCc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4/c1-12-5-6-14(15(11-12)20(22)23)19-9-7-13(8-10-19)18-16(21)24-17(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,18,21)
InChIKeyVFKQUKPRFYPBTA-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.40
Rot. Bonds3

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

tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate (PubChem CID 69042348) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
PubChem CID69042348
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
SMILESCc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4/c1-12-5-6-14(15(11-12)20(22)23)19-9-7-13(8-10-19)18-16(21)24-17(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,18,21)
InChIKeyVFKQUKPRFYPBTA-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
CID 55736035
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate (CID 69042348) is tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate is Cc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate?
The InChIKey is VFKQUKPRFYPBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-5-6-14(15(11-12)20(22)23)19-9-7-13(8-10-19)18-16(21)24-17(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 69042348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).