(1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate

C14H13F3NO6S- — CID 164777491

IUPAC(1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate
SMILESCC1(COC(=O)c2ccccc2/C([O-])=N/S(=O)(=O)C(F)(F)F)COC1
InChIInChI=1S/C14H14F3NO6S/c1-13(6-23-7-13)8-24-12(20)10-5-3-2-4-9(10)11(19)18-25(21,22)14(15,16)17/h2-5H,6-8H2,1H3,(H,18,19)/p-1
InChIKeyLXUKGNURUKAHHD-UHFFFAOYSA-M
MW380.32 g/mol
LogP0.84
Rot. Bonds5

About (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate

(1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate (PubChem CID 164777491) has the molecular formula C14H13F3NO6S- and a molecular weight of 380.32 g/mol. Its IUPAC name is (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate
PubChem CID164777491
Molecular FormulaC14H13F3NO6S-
Molecular Weight380.32 g/mol
Exact Mass380.04
IUPAC Name(1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate
SMILESCC1(COC(=O)c2ccccc2/C([O-])=N/S(=O)(=O)C(F)(F)F)COC1
InChIInChI=1S/C14H14F3NO6S/c1-13(6-23-7-13)8-24-12(20)10-5-3-2-4-9(10)11(19)18-25(21,22)14(15,16)17/h2-5H,6-8H2,1H3,(H,18,19)/p-1
InChIKeyLXUKGNURUKAHHD-UHFFFAOYSA-M
XLogP0.84
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate
CID 142830162
(3-methyloxetan-3-yl)methyl 1H-pyrrole-2-carboxylate
CID 165176051
(3-methyloxetan-3-yl)methyl 2,3,4-trimethoxybenzoate
CID 52875979
1-[2-[(3-methyloxetan-3-yl)methoxy]phenyl]ethanone
CID 84685677
(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate
CID 88593992
(3-methyloxetan-3-yl)methyl 5-chloro-2-(ethylamino)benzoate
CID 99795603
(2-methyloxiran-2-yl)methyl 2-butylbenzoate
CID 101305261
(3-methyloxetan-3-yl)methyl 2-phenylmethoxyacetate
CID 164728573
(3-methyloxetan-3-yl)methyl 4-phenylbutanoate
CID 13123200
bis[(3-ethyloxetan-3-yl)methyl] benzene-1,3-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] naphthalene-2,3-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] naphthalene-2,6-dicarboxylate;bis[(3-methyloxetan-3-yl)methyl] benzene-1,3-dicarboxylate;bis[(3-methyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate;(3-ethyloxetan-3-yl)methyl naphthalene-1-carboxylate
CID 161009841
2-ethylsulfonyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 78956982
1-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate
CID 162882025

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The IUPAC name of (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate (CID 164777491) is (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The canonical SMILES for (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate is CC1(COC(=O)c2ccccc2/C([O-])=N/S(=O)(=O)C(F)(F)F)COC1.
What is the InChIKey of (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The InChIKey is LXUKGNURUKAHHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F3NO6S/c1-13(6-23-7-13)8-24-12(20)10-5-3-2-4-9(10)11(19)18-25(21,22)14(15,16)17/h2-5H,6-8H2,1H3,(H,18,19)/p-1.
What are the key properties of (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate?
(1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate has a molecular weight of 380.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate is sourced from PubChem (CID 164777491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).