2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid

C21H23N5O6 — CID 71111401

IUPAC2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Oc2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CCN1C(=O)O
InChIInChI=1S/C21H23N5O6/c1-21(2,3)18-10-15(8-9-24(18)20(28)29)32-17-11-19(27)25(23-16(17)12-22)13-4-6-14(7-5-13)26(30)31/h4-7,11,15,18H,8-10H2,1-3H3,(H,28,29)
InChIKeyFTTCFTVOBOHLSD-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.95
Rot. Bonds4

About 2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid

2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 71111401) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID71111401
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Oc2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CCN1C(=O)O
InChIInChI=1S/C21H23N5O6/c1-21(2,3)18-10-15(8-9-24(18)20(28)29)32-17-11-19(27)25(23-16(17)12-22)13-4-6-14(7-5-13)26(30)31/h4-7,11,15,18H,8-10H2,1-3H3,(H,28,29)
InChIKeyFTTCFTVOBOHLSD-UHFFFAOYSA-N
XLogP2.95
TPSA151.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Launch Full Analysis

Related Compounds

4-[3-cyano-1-(4-methylsulfonylphenyl)-6-oxopyridazin-4-yl]oxy-2-propan-2-ylpiperidine-1-carboxylic acid
CID 71111423
tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
CID 44621657
2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid
CID 122509850
2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid
CID 69159589
2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid
CID 168515399
propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
CID 58483093
2-tert-butyl-4-(3-nitroanilino)piperidine-1-carboxylic acid
CID 174782426
CID 87700941
CID 87700941
2-tert-butyl-4-cyano-4-(4-nitroanilino)piperidine-1-carboxylic acid
CID 129205905
2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87696576
5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 63353804
2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid
CID 130385084

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid (CID 71111401) is 2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid is CC(C)(C)C1CC(Oc2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is FTTCFTVOBOHLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6/c1-21(2,3)18-10-15(8-9-24(18)20(28)29)32-17-11-19(27)25(23-16(17)12-22)13-4-6-14(7-5-13)26(30)31/h4-7,11,15,18H,8-10H2,1-3H3,(H,28,29).
What are the key properties of 2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 441.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 71111401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).