2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid

C17H22N4O4 — CID 129205905

IUPAC2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(C#N)(Nc2ccc([N+](=O)[O-])cc2)CCN1C(=O)O
InChIInChI=1S/C17H22N4O4/c1-16(2,3)14-10-17(11-18,8-9-20(14)15(22)23)19-12-4-6-13(7-5-12)21(24)25/h4-7,14,19H,8-10H2,1-3H3,(H,22,23)
InChIKeyCTZKJZBYXMFHHS-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.46
Rot. Bonds3

About 2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid

2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid (PubChem CID 129205905) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid
PubChem CID129205905
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(C#N)(Nc2ccc([N+](=O)[O-])cc2)CCN1C(=O)O
InChIInChI=1S/C17H22N4O4/c1-16(2,3)14-10-17(11-18,8-9-20(14)15(22)23)19-12-4-6-13(7-5-12)21(24)25/h4-7,14,19H,8-10H2,1-3H3,(H,22,23)
InChIKeyCTZKJZBYXMFHHS-UHFFFAOYSA-N
XLogP3.46
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
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

2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid
CID 122509850
2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid
CID 126511361
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
CID 134128643
4-cyano-4-(4-nitrophenyl)piperidine-1-carboxylic acid
CID 142762721
2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid
CID 174782426
2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 130407968
2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
CID 71111401
tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
CID 118417462
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672
2-[1-(4-nitroanilino)cyclobutyl]acetic acid
CID 79845223
3-tert-butyl-1-(4-nitrophenyl)cyclobutane-1-carbonitrile
CID 103193782
2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid
CID 87749059

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid (CID 129205905) is 2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid is CC(C)(C)C1CC(C#N)(Nc2ccc([N+](=O)[O-])cc2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid?
The InChIKey is CTZKJZBYXMFHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-16(2,3)14-10-17(11-18,8-9-20(14)15(22)23)19-12-4-6-13(7-5-12)21(24)25/h4-7,14,19H,8-10H2,1-3H3,(H,22,23).
What are the key properties of 2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid?
2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid is sourced from PubChem (CID 129205905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).