methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate

C17H23BClNO6S — CID 176706659

IUPACmethyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)C1
InChIInChI=1S/C17H23BClNO6S/c1-16(2)17(3,4)26-18(25-16)13-7-6-12(8-14(13)19)27(22,23)20-9-11(10-20)15(21)24-5/h6-8,11H,9-10H2,1-5H3
InChIKeySHKKKOBYSVPSDK-UHFFFAOYSA-N
MW415.70 g/mol
LogP1.43
Rot. Bonds4

About methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate

methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate (PubChem CID 176706659) has the molecular formula C17H23BClNO6S and a molecular weight of 415.70 g/mol. Its IUPAC name is methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate
PubChem CID176706659
Molecular FormulaC17H23BClNO6S
Molecular Weight415.70 g/mol
Exact Mass415.10
IUPAC Namemethyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)C1
InChIInChI=1S/C17H23BClNO6S/c1-16(2)17(3,4)26-18(25-16)13-7-6-12(8-14(13)19)27(22,23)20-9-11(10-20)15(21)24-5/h6-8,11H,9-10H2,1-5H3
InChIKeySHKKKOBYSVPSDK-UHFFFAOYSA-N
XLogP1.43
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.70
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate
CID 62706978
methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate
CID 78926104
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine
CID 90391432
N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731373
methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 82845277
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate?
The IUPAC name of methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate (CID 176706659) is methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate is COC(=O)C1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)C1.
What is the InChIKey of methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate?
The InChIKey is SHKKKOBYSVPSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClNO6S/c1-16(2)17(3,4)26-18(25-16)13-7-6-12(8-14(13)19)27(22,23)20-9-11(10-20)15(21)24-5/h6-8,11H,9-10H2,1-5H3.
What are the key properties of methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate?
methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate has a molecular weight of 415.70 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate is sourced from PubChem (CID 176706659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).