tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C26H34F3N3O4S — CID 77442918

IUPACtert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)SC1(CCC1)C(=O)N2)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H34F3N3O4S/c1-15(2)32(16-8-6-11-31(14-16)23(35)36-24(3,4)5)21(33)17-12-19-20(13-18(17)26(27,28)29)37-25(9-7-10-25)22(34)30-19/h12-13,15-16H,6-11,14H2,1-5H3,(H,30,34)
InChIKeyRXDDOVYPLMBVOC-UHFFFAOYSA-N
MW541.64 g/mol
LogP5.92
Rot. Bonds3

About tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 77442918) has the molecular formula C26H34F3N3O4S and a molecular weight of 541.64 g/mol. Its IUPAC name is tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID77442918
Molecular FormulaC26H34F3N3O4S
Molecular Weight541.64 g/mol
Exact Mass541.22
IUPAC Nametert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)SC1(CCC1)C(=O)N2)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H34F3N3O4S/c1-15(2)32(16-8-6-11-31(14-16)23(35)36-24(3,4)5)21(33)17-12-19-20(13-18(17)26(27,28)29)37-25(9-7-10-25)22(34)30-19/h12-13,15-16H,6-11,14H2,1-5H3,(H,30,34)
InChIKeyRXDDOVYPLMBVOC-UHFFFAOYSA-N
XLogP5.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 77269204
tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143821496
tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58376069
tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 76770037
2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid
CID 67547830
tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143821417
tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 86656348
tert-butyl (3R)-3-[[(2R)-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91336500
tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331220
[(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174623739
tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 90950459
tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91531727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 77442918) is tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)SC1(CCC1)C(=O)N2)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is RXDDOVYPLMBVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O4S/c1-15(2)32(16-8-6-11-31(14-16)23(35)36-24(3,4)5)21(33)17-12-19-20(13-18(17)26(27,28)29)37-25(9-7-10-25)22(34)30-19/h12-13,15-16H,6-11,14H2,1-5H3,(H,30,34).
What are the key properties of tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 541.64 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 77442918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).