tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate

C23H33F2N3O3 — CID 88920983

IUPACtert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CON=C2CCC(c3cc(F)c(N)cc3F)CC2)CC1
InChIInChI=1S/C23H33F2N3O3/c1-23(2,3)31-22(29)28-10-8-15(9-11-28)14-30-27-17-6-4-16(5-7-17)18-12-20(25)21(26)13-19(18)24/h12-13,15-16H,4-11,14,26H2,1-3H3/b27-17-
InChIKeyFARKJZOWANIQNP-PKAZHMFMSA-N
MW437.53 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate (PubChem CID 88920983) has the molecular formula C23H33F2N3O3 and a molecular weight of 437.53 g/mol. Its IUPAC name is tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate
PubChem CID88920983
Molecular FormulaC23H33F2N3O3
Molecular Weight437.53 g/mol
Exact Mass437.25
IUPAC Nametert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CON=C2CCC(c3cc(F)c(N)cc3F)CC2)CC1
InChIInChI=1S/C23H33F2N3O3/c1-23(2,3)31-22(29)28-10-8-15(9-11-28)14-30-27-17-6-4-16(5-7-17)18-12-20(25)21(26)13-19(18)24/h12-13,15-16H,4-11,14,26H2,1-3H3/b27-17-
InChIKeyFARKJZOWANIQNP-PKAZHMFMSA-N
XLogP5.22
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate
CID 88921063
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate
CID 121301860
tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 118550108
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 87246879
tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate
CID 123927193
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-(4-amino-2-fluoro-6-methoxyphenyl)piperidine-1-carboxylate
CID 166168193
tert-butyl 4-[[(2R)-oxiran-2-yl]methoxymethyl]piperidine-1-carboxylate
CID 97179772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate (CID 88920983) is tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CON=C2CCC(c3cc(F)c(N)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate?
The InChIKey is FARKJZOWANIQNP-PKAZHMFMSA-N. The full InChI is InChI=1S/C23H33F2N3O3/c1-23(2,3)31-22(29)28-10-8-15(9-11-28)14-30-27-17-6-4-16(5-7-17)18-12-20(25)21(26)13-19(18)24/h12-13,15-16H,4-11,14,26H2,1-3H3/b27-17-.
What are the key properties of tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate has a molecular weight of 437.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 88920983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).