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

C16H22FNO5S — CID 175985803

IUPACbutyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(F)(COS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H22FNO5S/c1-3-4-9-22-15(19)18-10-16(17,11-18)12-23-24(20,21)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyGDGRMOBGDNVQPG-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.66
Rot. Bonds7

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

butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate (PubChem CID 175985803) has the molecular formula C16H22FNO5S and a molecular weight of 359.42 g/mol. Its IUPAC name is butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
PubChem CID175985803
Molecular FormulaC16H22FNO5S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Namebutyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(F)(COS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H22FNO5S/c1-3-4-9-22-15(19)18-10-16(17,11-18)12-23-24(20,21)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyGDGRMOBGDNVQPG-UHFFFAOYSA-N
XLogP2.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 165146530
2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 135207467
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate
CID 175771286
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
CID 140882249
(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate
CID 157477920
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate
CID 156867276

Frequently Asked Questions

What is the IUPAC name of butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
The IUPAC name of butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate (CID 175985803) is butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
The canonical SMILES for butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate is CCCCOC(=O)N1CC(F)(COS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
The InChIKey is GDGRMOBGDNVQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5S/c1-3-4-9-22-15(19)18-10-16(17,11-18)12-23-24(20,21)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate?
butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 175985803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).