tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate

C15H27FN5O2S+ — CID 155737570

IUPACtert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate
SMILESCn1cc(N(C[C@@H]2CC(F)[N+]2(C)C)SNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C15H26FN5O2S/c1-15(2,3)23-14(22)18-24-20(11-8-17-19(4)9-11)10-12-7-13(16)21(12,5)6/h8-9,12-13H,7,10H2,1-6H3/p+1/t12-,13?/m0/s1
InChIKeyCJMMXMQUOJRAOA-UEWDXFNNSA-O
MW360.48 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate

tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate (PubChem CID 155737570) has the molecular formula C15H27FN5O2S+ and a molecular weight of 360.48 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate
PubChem CID155737570
Molecular FormulaC15H27FN5O2S+
Molecular Weight360.48 g/mol
Exact Mass360.19
IUPAC Nametert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate
SMILESCn1cc(N(C[C@@H]2CC(F)[N+]2(C)C)SNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C15H26FN5O2S/c1-15(2,3)23-14(22)18-24-20(11-8-17-19(4)9-11)10-12-7-13(16)21(12,5)6/h8-9,12-13H,7,10H2,1-6H3/p+1/t12-,13?/m0/s1
InChIKeyCJMMXMQUOJRAOA-UEWDXFNNSA-O
XLogP2.46
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate
CID 11426954
tert-butyl N-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamate
CID 155389034
tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate
CID 155400863
tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]carbamate
CID 162749581
tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid
CID 162123038
tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 129409449
tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 86716241
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
CID 71967740
tert-butyl N-[3-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]cyclobutyl]carbamate
CID 166399033
tert-butyl N-[(2S)-2-cyclopropyl-2-[(1-methylpyrazol-4-yl)methylamino]propyl]carbamate
CID 124509244
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885251

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate?
The IUPAC name of tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate (CID 155737570) is tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate?
The canonical SMILES for tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate is Cn1cc(N(C[C@@H]2CC(F)[N+]2(C)C)SNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate?
The InChIKey is CJMMXMQUOJRAOA-UEWDXFNNSA-O. The full InChI is InChI=1S/C15H26FN5O2S/c1-15(2,3)23-14(22)18-24-20(11-8-17-19(4)9-11)10-12-7-13(16)21(12,5)6/h8-9,12-13H,7,10H2,1-6H3/p+1/t12-,13?/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate?
tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate has a molecular weight of 360.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate is sourced from PubChem (CID 155737570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).