2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid

C16H23N3O4 — CID 174782426

IUPAC2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Nc2cccc([N+](=O)[O-])c2)CCN1C(=O)O
InChIInChI=1S/C16H23N3O4/c1-16(2,3)14-10-12(7-8-18(14)15(20)21)17-11-5-4-6-13(9-11)19(22)23/h4-6,9,12,14,17H,7-8,10H2,1-3H3,(H,20,21)
InChIKeyRVIXQUYNCMIZMJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.56
Rot. Bonds3

About 2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid

2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid (PubChem CID 174782426) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid
PubChem CID174782426
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Nc2cccc([N+](=O)[O-])c2)CCN1C(=O)O
InChIInChI=1S/C16H23N3O4/c1-16(2,3)14-10-12(7-8-18(14)15(20)21)17-11-5-4-6-13(9-11)19(22)23/h4-6,9,12,14,17H,7-8,10H2,1-3H3,(H,20,21)
InChIKeyRVIXQUYNCMIZMJ-UHFFFAOYSA-N
XLogP3.56
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid (CID 174782426) is 2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid is CC(C)(C)C1CC(Nc2cccc([N+](=O)[O-])c2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid?
The InChIKey is RVIXQUYNCMIZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)14-10-12(7-8-18(14)15(20)21)17-11-5-4-6-13(9-11)19(22)23/h4-6,9,12,14,17H,7-8,10H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid?
2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid is sourced from PubChem (CID 174782426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).