tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate

C16H22FNO5S — CID 129250649

IUPACtert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2(F)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H22FNO5S/c1-12-5-7-13(8-6-12)24(20,21)22-11-16(17)9-18(10-16)14(19)23-15(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyQHCKOPQPUKHMSX-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate

tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate (PubChem CID 129250649) has the molecular formula C16H22FNO5S and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
PubChem CID129250649
Molecular FormulaC16H22FNO5S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Nametert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2(F)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H22FNO5S/c1-12-5-7-13(8-6-12)24(20,21)22-11-16(17)9-18(10-16)14(19)23-15(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyQHCKOPQPUKHMSX-UHFFFAOYSA-N
XLogP2.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 175985803
tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171593022
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 4,4-difluoro-2-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123284066
tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164710501
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
CID 91538126
tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794731
[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 167462949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate (CID 129250649) is tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2(F)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
The InChIKey is QHCKOPQPUKHMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5S/c1-12-5-7-13(8-6-12)24(20,21)22-11-16(17)9-18(10-16)14(19)23-15(2,3)4/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 129250649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).