tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate

C22H30N4O4 — CID 90230668

IUPACtert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate
SMILES[H]/N=C1\COc2ccc(C(=C)C3(C)CN(C(=O)OC(C)(C)C)C3)cc2N1[C@H](C)C(N)=O
InChIInChI=1S/C22H30N4O4/c1-13(22(6)11-25(12-22)20(28)30-21(3,4)5)15-7-8-17-16(9-15)26(14(2)19(24)27)18(23)10-29-17/h7-9,14,23H,1,10-12H2,2-6H3,(H2,24,27)/b23-18+/t14-/m1/s1
InChIKeyBLZWSBVTGAGEIQ-CGUCZKFASA-N
MW414.51 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate (PubChem CID 90230668) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate
PubChem CID90230668
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate
SMILES[H]/N=C1\COc2ccc(C(=C)C3(C)CN(C(=O)OC(C)(C)C)C3)cc2N1[C@H](C)C(N)=O
InChIInChI=1S/C22H30N4O4/c1-13(22(6)11-25(12-22)20(28)30-21(3,4)5)15-7-8-17-16(9-15)26(14(2)19(24)27)18(23)10-29-17/h7-9,14,23H,1,10-12H2,2-6H3,(H2,24,27)/b23-18+/t14-/m1/s1
InChIKeyBLZWSBVTGAGEIQ-CGUCZKFASA-N
XLogP3.01
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate
CID 86727357
tert-butyl 3-methyl-3-(naphthalene-2-carbonyl)azetidine-1-carboxylate
CID 168787887
tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate
CID 90219761
propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 82019545
tert-butyl 3-[1-[(1R)-1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethenyl]-3-methylazetidine-1-carboxylate;tert-butyl 3-[1-[(1R)-1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]-3-methylazetidine-1-carboxylate
CID 160730895
tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate
CID 168787841
tert-butyl 4-(5-carbamimidoyl-2-fluorophenyl)piperazine-1-carboxylate
CID 154546000
tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 158873903
tert-butyl 6-carbonochloridimidoylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
CID 142532270
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 3-methyl-3-[(1S)-1-[2-oxo-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate
CID 144642543
tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate (CID 90230668) is tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate is [H]/N=C1\COc2ccc(C(=C)C3(C)CN(C(=O)OC(C)(C)C)C3)cc2N1[C@H](C)C(N)=O.
What is the InChIKey of tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate?
The InChIKey is BLZWSBVTGAGEIQ-CGUCZKFASA-N. The full InChI is InChI=1S/C22H30N4O4/c1-13(22(6)11-25(12-22)20(28)30-21(3,4)5)15-7-8-17-16(9-15)26(14(2)19(24)27)18(23)10-29-17/h7-9,14,23H,1,10-12H2,2-6H3,(H2,24,27)/b23-18+/t14-/m1/s1.
What are the key properties of tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 90230668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).