tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate

C26H28F3N3O5 — CID 134562200

IUPACtert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C2=CN(Cc3cccc(F)c3F)c3cccc(F)c3O2)C(O)C1
InChIInChI=1S/C26H28F3N3O5/c1-26(2,3)37-25(35)31-11-10-18(20(33)13-31)30-24(34)21-14-32(12-15-6-4-7-16(27)22(15)29)19-9-5-8-17(28)23(19)36-21/h4-9,14,18,20,33H,10-13H2,1-3H3,(H,30,34)
InChIKeyDNHABIGZSPXQCB-UHFFFAOYSA-N
MW519.52 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate (PubChem CID 134562200) has the molecular formula C26H28F3N3O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate
PubChem CID134562200
Molecular FormulaC26H28F3N3O5
Molecular Weight519.52 g/mol
Exact Mass519.20
IUPAC Nametert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C2=CN(Cc3cccc(F)c3F)c3cccc(F)c3O2)C(O)C1
InChIInChI=1S/C26H28F3N3O5/c1-26(2,3)37-25(35)31-11-10-18(20(33)13-31)30-24(34)21-14-32(12-15-6-4-7-16(27)22(15)29)19-9-5-8-17(28)23(19)36-21/h4-9,14,18,20,33H,10-13H2,1-3H3,(H,30,34)
InChIKeyDNHABIGZSPXQCB-UHFFFAOYSA-N
XLogP3.83
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl 3-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928512
tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate
CID 140645530
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 3-[(2-fluorophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629714
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 166104055
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate (CID 134562200) is tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C2=CN(Cc3cccc(F)c3F)c3cccc(F)c3O2)C(O)C1.
What is the InChIKey of tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is DNHABIGZSPXQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O5/c1-26(2,3)37-25(35)31-11-10-18(20(33)13-31)30-24(34)21-14-32(12-15-6-4-7-16(27)22(15)29)19-9-5-8-17(28)23(19)36-21/h4-9,14,18,20,33H,10-13H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 519.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2,3-difluorophenyl)methyl]-8-fluoro-1,4-benzoxazine-2-carbonyl]amino]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 134562200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).