tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C28H38F3N3O6 — CID 77269204

IUPACtert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C1CCOCC1)C(=O)N2)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H38F3N3O6/c1-16(2)34(18-7-6-10-33(15-18)26(37)40-27(3,4)5)25(36)19-13-21-22(14-20(19)28(29,30)31)39-23(24(35)32-21)17-8-11-38-12-9-17/h13-14,16-18,23H,6-12,15H2,1-5H3,(H,32,35)
InChIKeyREOPWLQTMIECQQ-UHFFFAOYSA-N
MW569.62 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 77269204) has the molecular formula C28H38F3N3O6 and a molecular weight of 569.62 g/mol. Its IUPAC name is tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID77269204
Molecular FormulaC28H38F3N3O6
Molecular Weight569.62 g/mol
Exact Mass569.27
IUPAC Nametert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C1CCOCC1)C(=O)N2)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H38F3N3O6/c1-16(2)34(18-7-6-10-33(15-18)26(37)40-27(3,4)5)25(36)19-13-21-22(14-20(19)28(29,30)31)39-23(24(35)32-21)17-8-11-38-12-9-17/h13-14,16-18,23H,6-12,15H2,1-5H3,(H,32,35)
InChIKeyREOPWLQTMIECQQ-UHFFFAOYSA-N
XLogP5.08
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-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-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 77442918
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-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 70837166
tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58376069
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-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331220
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 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
tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143821496
[(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-[[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-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-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C1CCOCC1)C(=O)N2)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is REOPWLQTMIECQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O6/c1-16(2)34(18-7-6-10-33(15-18)26(37)40-27(3,4)5)25(36)19-13-21-22(14-20(19)28(29,30)31)39-23(24(35)32-21)17-8-11-38-12-9-17/h13-14,16-18,23H,6-12,15H2,1-5H3,(H,32,35).
What are the key properties of tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 569.62 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 77269204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).