methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

C17H22N2O5 — CID 70837130

IUPACmethyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)OC(C)(C)C(=O)N2CCCC(N)=O
InChIInChI=1S/C17H22N2O5/c1-10-8-13-12(9-11(10)15(21)23-4)19(7-5-6-14(18)20)16(22)17(2,3)24-13/h8-9H,5-7H2,1-4H3,(H2,18,20)
InChIKeyBCAHKVLVWBWOIX-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.55
Rot. Bonds5

About methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 70837130) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID70837130
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)OC(C)(C)C(=O)N2CCCC(N)=O
InChIInChI=1S/C17H22N2O5/c1-10-8-13-12(9-11(10)15(21)23-4)19(7-5-6-14(18)20)16(22)17(2,3)24-13/h8-9H,5-7H2,1-4H3,(H2,18,20)
InChIKeyBCAHKVLVWBWOIX-UHFFFAOYSA-N
XLogP1.55
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (CID 70837130) is methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is COC(=O)c1cc2c(cc1C)OC(C)(C)C(=O)N2CCCC(N)=O.
What is the InChIKey of methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is BCAHKVLVWBWOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10-8-13-12(9-11(10)15(21)23-4)19(7-5-6-14(18)20)16(22)17(2,3)24-13/h8-9H,5-7H2,1-4H3,(H2,18,20).
What are the key properties of methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 70837130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).