tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate

C19H25F2N3O4 — CID 91576113

IUPACtert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CC(=O)NNC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C19H25F2N3O4/c1-19(2,3)28-18(27)24-7-5-4-6-15(24)11-16(25)22-23-17(26)12-8-13(20)10-14(21)9-12/h8-10,15H,4-7,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyRNQHCAVUXNOHRG-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 91576113) has the molecular formula C19H25F2N3O4 and a molecular weight of 397.42 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID91576113
Molecular FormulaC19H25F2N3O4
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC Nametert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CC(=O)NNC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C19H25F2N3O4/c1-19(2,3)28-18(27)24-7-5-4-6-15(24)11-16(25)22-23-17(26)12-8-13(20)10-14(21)9-12/h8-10,15H,4-7,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyRNQHCAVUXNOHRG-UHFFFAOYSA-N
XLogP2.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate (CID 91576113) is tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CC(=O)NNC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is RNQHCAVUXNOHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O4/c1-19(2,3)28-18(27)24-7-5-4-6-15(24)11-16(25)22-23-17(26)12-8-13(20)10-14(21)9-12/h8-10,15H,4-7,11H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 397.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 91576113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).