tert-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 156845289

IUPACtert-butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(NC(=O)c2sc(B3OC(C)(C)C(C)(C)O3)cc2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H34BFN2O5S/c1-13-11-14(9-10-26(13)19(28)29-20(2,3)4)25-18(27)17-15(24)12-16(32-17)23-30-21(5,6)22(7,8)31-23/h12-14H,9-11H2,1-8H3,(H,25,27)
InChIKeyPBWMCQHODRKJKK-UHFFFAOYSA-N
MW468.40 g/mol
LogP3.70
Rot. Bonds3

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

tert-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 156845289) has the molecular formula C22H34BFN2O5S and a molecular weight of 468.40 g/mol. Its IUPAC name is tert-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 Nametert-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 CID156845289
Molecular FormulaC22H34BFN2O5S
Molecular Weight468.40 g/mol
Exact Mass468.23
IUPAC Nametert-butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(NC(=O)c2sc(B3OC(C)(C)C(C)(C)O3)cc2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H34BFN2O5S/c1-13-11-14(9-10-26(13)19(28)29-20(2,3)4)25-18(27)17-15(24)12-16(32-17)23-30-21(5,6)22(7,8)31-23/h12-14H,9-11H2,1-8H3,(H,25,27)
InChIKeyPBWMCQHODRKJKK-UHFFFAOYSA-N
XLogP3.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-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 tert-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 156845289) is tert-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 tert-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 tert-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 CC1CC(NC(=O)c2sc(B3OC(C)(C)C(C)(C)O3)cc2F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-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 PBWMCQHODRKJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BFN2O5S/c1-13-11-14(9-10-26(13)19(28)29-20(2,3)4)25-18(27)17-15(24)12-16(32-17)23-30-21(5,6)22(7,8)31-23/h12-14H,9-11H2,1-8H3,(H,25,27).
What are the key properties of tert-butyl 4-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]-2-methylpiperidine-1-carboxylate?
tert-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 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-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 156845289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).