2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate

C34H42N2O12 — CID 159782039

IUPAC2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)OC(C)(C)C(=O)N2CC(=O)O.COC(=O)c1cc2c(cc1C)OC(C)(C)C(=O)N2CC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO6.C15H17NO6/c1-11-8-14-13(9-12(11)16(22)24-7)20(17(23)19(5,6)25-14)10-15(21)26-18(2,3)4;1-8-5-11-10(6-9(8)13(19)21-4)16(7-12(17)18)14(20)15(2,3)22-11/h8-9H,10H2,1-7H3;5-6H,7H2,1-4H3,(H,17,18)
InChIKeyNHMCCTNAFYUXBM-UHFFFAOYSA-N
MW670.71 g/mol
LogP4.00
Rot. Bonds6

About 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate

2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 159782039) has the molecular formula C34H42N2O12 and a molecular weight of 670.71 g/mol. Its IUPAC name is 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Name2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID159782039
Molecular FormulaC34H42N2O12
Molecular Weight670.71 g/mol
Exact Mass670.27
IUPAC Name2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)OC(C)(C)C(=O)N2CC(=O)O.COC(=O)c1cc2c(cc1C)OC(C)(C)C(=O)N2CC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO6.C15H17NO6/c1-11-8-14-13(9-12(11)16(22)24-7)20(17(23)19(5,6)25-14)10-15(21)26-18(2,3)4;1-8-5-11-10(6-9(8)13(19)21-4)16(7-12(17)18)14(20)15(2,3)22-11/h8-9H,10H2,1-7H3;5-6H,7H2,1-4H3,(H,17,18)
InChIKeyNHMCCTNAFYUXBM-UHFFFAOYSA-N
XLogP4.00
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.71
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-(cyanomethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 3224121
6-(Azepane-1-carbonyl)-4-[2-(3-methoxy-phenyl)-2-oxo-ethyl]-2,2-dimethyl-4H-benzo[1,4]oxazin-3-one
CID 647594
2,2-Dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-yl-ethyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid ethyl ester
CID 1445566
2,2-Dimethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-yl-ethyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid ethyl ester
CID 649631
4-[2-(3-Methoxy-phenyl)-2-oxo-ethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-4H-benzo[1,4]oxazin-3-one
CID 1450891
Methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate
CID 135325018
4H-1,4-Benzoxazine-4-acetic acid, 6-acetyl-2,3-dihydro-3-oxo-, 2-(diethylamino)ethyl ester
CID 56182
2-[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]benzoic acid
CID 725103
2-[(3-oxo-4-propyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]benzenecarboxylic acid
CID 1480548
6-[2-(2-Fluoro-5-methylphenoxy)acetyl]-4-[4-(morpholin-4-YL)-4-oxobutyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 46035407
4-[4-(Morpholin-4-YL)-4-oxobutyl]-6-{2-[4-(propan-2-YL)phenoxy]acetyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 46035117
6-[2-(2,3-Dimethylphenoxy)acetyl]-4-[1-(morpholin-4-YL)-1-oxopropan-2-YL]-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 46034737

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate (CID 159782039) is 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate is COC(=O)c1cc2c(cc1C)OC(C)(C)C(=O)N2CC(=O)O.COC(=O)c1cc2c(cc1C)OC(C)(C)C(=O)N2CC(=O)OC(C)(C)C.
What is the InChIKey of 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is NHMCCTNAFYUXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6.C15H17NO6/c1-11-8-14-13(9-12(11)16(22)24-7)20(17(23)19(5,6)25-14)10-15(21)26-18(2,3)4;1-8-5-11-10(6-9(8)13(19)21-4)16(7-12(17)18)14(20)15(2,3)22-11/h8-9H,10H2,1-7H3;5-6H,7H2,1-4H3,(H,17,18).
What are the key properties of 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 670.71 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxycarbonyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid;methyl 2,2,7-trimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 159782039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).