butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate

C22H34BFN2O5S — CID 175838238

IUPACbutyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(NC(=O)c2sc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1C
InChIInChI=1S/C22H34BFN2O5S/c1-7-8-11-29-20(28)26-10-9-15(12-14(26)2)25-19(27)18-16(24)13-17(32-18)23-30-21(3,4)22(5,6)31-23/h13-15H,7-12H2,1-6H3,(H,25,27)
InChIKeyQQSIUZOJJBADSJ-UHFFFAOYSA-N
MW468.40 g/mol
LogP3.71
Rot. Bonds6

About butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate

butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 175838238) has the molecular formula C22H34BFN2O5S and a molecular weight of 468.40 g/mol. Its IUPAC name is butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate
PubChem CID175838238
Molecular FormulaC22H34BFN2O5S
Molecular Weight468.40 g/mol
Exact Mass468.23
IUPAC Namebutyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(NC(=O)c2sc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1C
InChIInChI=1S/C22H34BFN2O5S/c1-7-8-11-29-20(28)26-10-9-15(12-14(26)2)25-19(27)18-16(24)13-17(32-18)23-30-21(3,4)22(5,6)31-23/h13-15H,7-12H2,1-6H3,(H,25,27)
InChIKeyQQSIUZOJJBADSJ-UHFFFAOYSA-N
XLogP3.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate (CID 175838238) is butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate is CCCCOC(=O)N1CCC(NC(=O)c2sc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1C.
What is the InChIKey of butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is QQSIUZOJJBADSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BFN2O5S/c1-7-8-11-29-20(28)26-10-9-15(12-14(26)2)25-19(27)18-16(24)13-17(32-18)23-30-21(3,4)22(5,6)31-23/h13-15H,7-12H2,1-6H3,(H,25,27).
What are the key properties of butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate?
butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 468.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 175838238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).