2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid

C16H20N2O6 — CID 174623771

IUPAC2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid
SMILESCOC(=O)NCCN1C(=O)C(C)(C)Oc2ccc(CC(=O)O)cc21
InChIInChI=1S/C16H20N2O6/c1-16(2)14(21)18(7-6-17-15(22)23-3)11-8-10(9-13(19)20)4-5-12(11)24-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,22)(H,19,20)
InChIKeyZVOROBKIUXVSTE-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.17
Rot. Bonds5

About 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid

2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid (PubChem CID 174623771) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid
PubChem CID174623771
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid
SMILESCOC(=O)NCCN1C(=O)C(C)(C)Oc2ccc(CC(=O)O)cc21
InChIInChI=1S/C16H20N2O6/c1-16(2)14(21)18(7-6-17-15(22)23-3)11-8-10(9-13(19)20)4-5-12(11)24-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,22)(H,19,20)
InChIKeyZVOROBKIUXVSTE-UHFFFAOYSA-N
XLogP1.17
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid with MolForge

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Related Compounds

methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
CID 70902642
6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338323
[7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate
CID 174609105
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
2,2-dimethyl-3-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 117470529
3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338542
methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate
CID 123986052
2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142762
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid
CID 117341832
4-[2-(dimethylamino)ethyl]-6-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid?
The IUPAC name of 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid (CID 174623771) is 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid is COC(=O)NCCN1C(=O)C(C)(C)Oc2ccc(CC(=O)O)cc21.
What is the InChIKey of 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid?
The InChIKey is ZVOROBKIUXVSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-16(2)14(21)18(7-6-17-15(22)23-3)11-8-10(9-13(19)20)4-5-12(11)24-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,22)(H,19,20).
What are the key properties of 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid?
2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid has a molecular weight of 336.34 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid is sourced from PubChem (CID 174623771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).