2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid

C21H27N5O5 — CID 130385084

IUPAC2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCN(C(=O)n1cnc(-c2cccc([N+](=O)[O-])c2)c1)C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C21H27N5O5/c1-21(2,3)18-11-15(8-9-25(18)20(28)29)23(4)19(27)24-12-17(22-13-24)14-6-5-7-16(10-14)26(30)31/h5-7,10,12-13,15,18H,8-9,11H2,1-4H3,(H,28,29)
InChIKeyNQIYXKGDERTJJL-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.92
Rot. Bonds3

About 2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid

2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 130385084) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID130385084
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCN(C(=O)n1cnc(-c2cccc([N+](=O)[O-])c2)c1)C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C21H27N5O5/c1-21(2,3)18-11-15(8-9-25(18)20(28)29)23(4)19(27)24-12-17(22-13-24)14-6-5-7-16(10-14)26(30)31/h5-7,10,12-13,15,18H,8-9,11H2,1-4H3,(H,28,29)
InChIKeyNQIYXKGDERTJJL-UHFFFAOYSA-N
XLogP3.92
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid (CID 130385084) is 2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid is CN(C(=O)n1cnc(-c2cccc([N+](=O)[O-])c2)c1)C1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is NQIYXKGDERTJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-21(2,3)18-11-15(8-9-25(18)20(28)29)23(4)19(27)24-12-17(22-13-24)14-6-5-7-16(10-14)26(30)31/h5-7,10,12-13,15,18H,8-9,11H2,1-4H3,(H,28,29).
What are the key properties of 2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid?
2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 130385084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).