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

C24H34F2N4O4 — CID 88921063

IUPACtert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CON=C2CCC(c3cc(F)c(NC(N)=O)cc3F)CC2)CC1
InChIInChI=1S/C24H34F2N4O4/c1-24(2,3)34-23(32)30-10-8-15(9-11-30)14-33-29-17-6-4-16(5-7-17)18-12-20(26)21(13-19(18)25)28-22(27)31/h12-13,15-16H,4-11,14H2,1-3H3,(H3,27,28,31)/b29-17-
InChIKeySUDFZIUALLLSFZ-RHANQZHGSA-N
MW480.56 g/mol
LogP5.13
Rot. Bonds5

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

tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate (PubChem CID 88921063) has the molecular formula C24H34F2N4O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate
PubChem CID88921063
Molecular FormulaC24H34F2N4O4
Molecular Weight480.56 g/mol
Exact Mass480.25
IUPAC Nametert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CON=C2CCC(c3cc(F)c(NC(N)=O)cc3F)CC2)CC1
InChIInChI=1S/C24H34F2N4O4/c1-24(2,3)34-23(32)30-10-8-15(9-11-30)14-33-29-17-6-4-16(5-7-17)18-12-20(26)21(13-19(18)25)28-22(27)31/h12-13,15-16H,4-11,14H2,1-3H3,(H3,27,28,31)/b29-17-
InChIKeySUDFZIUALLLSFZ-RHANQZHGSA-N
XLogP5.13
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate
CID 88920983
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[[2-(2-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710678
tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 169358975
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062993
tert-butyl 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 79699892
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate (CID 88921063) is tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CON=C2CCC(c3cc(F)c(NC(N)=O)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate?
The InChIKey is SUDFZIUALLLSFZ-RHANQZHGSA-N. The full InChI is InChI=1S/C24H34F2N4O4/c1-24(2,3)34-23(32)30-10-8-15(9-11-30)14-33-29-17-6-4-16(5-7-17)18-12-20(26)21(13-19(18)25)28-22(27)31/h12-13,15-16H,4-11,14H2,1-3H3,(H3,27,28,31)/b29-17-.
What are the key properties of tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-[4-(carbamoylamino)-2,5-difluorophenyl]cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 88921063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).