methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate

C19H21NO5 — CID 50938495

IUPACmethyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@]12CC[C@@](C)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C19H21NO5/c1-17(2)18(3)9-10-19(17,14(22)13(18)21)16(24)20-12-8-6-5-7-11(12)15(23)25-4/h5-8H,9-10H2,1-4H3,(H,20,24)/t18-,19-/m0/s1
InChIKeyUEQXUPOXKONLOJ-OALUTQOASA-N
MW343.38 g/mol
LogP2.38
Rot. Bonds3

About methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate

methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate (PubChem CID 50938495) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
PubChem CID50938495
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@]12CC[C@@](C)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C19H21NO5/c1-17(2)18(3)9-10-19(17,14(22)13(18)21)16(24)20-12-8-6-5-7-11(12)15(23)25-4/h5-8H,9-10H2,1-4H3,(H,20,24)/t18-,19-/m0/s1
InChIKeyUEQXUPOXKONLOJ-OALUTQOASA-N
XLogP2.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 4730844
methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
CID 2920895
(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 98142894
N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 4628369
(1S,4R)-N-(2,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904114
methyl 2-[(4-methylpiperidine-4-carbonyl)amino]benzoate
CID 63121892
4,7,7-trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 5296584
(1R,4R)-N,4,7,7-tetramethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861364
(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 98152102
methyl 2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 110424094
methyl 2-[[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50903596
methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 906543

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate (CID 50938495) is methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@]12CC[C@@](C)(C(=O)C1=O)C2(C)C.
What is the InChIKey of methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The InChIKey is UEQXUPOXKONLOJ-OALUTQOASA-N. The full InChI is InChI=1S/C19H21NO5/c1-17(2)18(3)9-10-19(17,14(22)13(18)21)16(24)20-12-8-6-5-7-11(12)15(23)25-4/h5-8H,9-10H2,1-4H3,(H,20,24)/t18-,19-/m0/s1.
What are the key properties of methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate has a molecular weight of 343.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate is sourced from PubChem (CID 50938495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).