tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate

C19H29FN4O5S — CID 126507058

IUPACtert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc(C(=O)NN)cc2F)S(C)(=O)=O)CC1
InChIInChI=1S/C19H29FN4O5S/c1-19(2,3)29-18(26)23-9-7-15(8-10-23)24(30(4,27)28)12-14-6-5-13(11-16(14)20)17(25)22-21/h5-6,11,15H,7-10,12,21H2,1-4H3,(H,22,25)
InChIKeyPYAUGPMNKFCWKN-UHFFFAOYSA-N
MW444.53 g/mol
LogP1.59
Rot. Bonds5

About tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 126507058) has the molecular formula C19H29FN4O5S and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
PubChem CID126507058
Molecular FormulaC19H29FN4O5S
Molecular Weight444.53 g/mol
Exact Mass444.18
IUPAC Nametert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc(C(=O)NN)cc2F)S(C)(=O)=O)CC1
InChIInChI=1S/C19H29FN4O5S/c1-19(2,3)29-18(26)23-9-7-15(8-10-23)24(30(4,27)28)12-14-6-5-13(11-16(14)20)17(25)22-21/h5-6,11,15H,7-10,12,21H2,1-4H3,(H,22,25)
InChIKeyPYAUGPMNKFCWKN-UHFFFAOYSA-N
XLogP1.59
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-{[(4-methylphenyl)formohydrazido]carbonyl}piperidine-1-carboxylate
CID 24789602
Tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134581174
N'-[1-(4-fluoro-benzoyl)-(S)-piperidine-3-carbonyl]-hydrazinecarboxylic acid-tert-butyl ester
CID 66618300
N'-[1-(4-Fluoro-benzoyl)-piperidine-3-carbonyl]-hydrazinecarboxylic acid tert-butyl ester
CID 66618470
tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate
CID 69140504
tert-butyl N-amino-N-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate
CID 69551408
Tert-butyl 2-[2-[2-(2,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 90917767
Tert-butyl 2-[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 91137644
Tert-butyl 2-[2-[2-(2,3-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 91205825
Tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 91576113
tert-butyl N-[4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-N-methylcarbamate
CID 118418708
Tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate
CID 126507057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate (CID 126507058) is tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2ccc(C(=O)NN)cc2F)S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is PYAUGPMNKFCWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O5S/c1-19(2,3)29-18(26)23-9-7-15(8-10-23)24(30(4,27)28)12-14-6-5-13(11-16(14)20)17(25)22-21/h5-6,11,15H,7-10,12,21H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 126507058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).