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

C19H23NO4 — CID 2920895

IUPACmethyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C
InChIInChI=1S/C19H23NO4/c1-17(2)18(3)9-10-19(17,11-14(18)21)16(23)20-13-8-6-5-7-12(13)15(22)24-4/h5-8H,9-11H2,1-4H3,(H,20,23)
InChIKeyJFJFLHIBVPZZDD-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.20
Rot. Bonds3

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

methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate (PubChem CID 2920895) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
PubChem CID2920895
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namemethyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C
InChIInChI=1S/C19H23NO4/c1-17(2)18(3)9-10-19(17,11-14(18)21)16(23)20-13-8-6-5-7-12(13)15(22)24-4/h5-8H,9-11H2,1-4H3,(H,20,23)
InChIKeyJFJFLHIBVPZZDD-UHFFFAOYSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50938495
N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2928915
(1R,4S)-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 887118
(1R,4S)-4,7,7-trimethyl-3-oxo-N-quinolin-8-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 887012
(1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 7332383
methyl 2-[(4-methylpiperidine-4-carbonyl)amino]benzoate
CID 63121892
4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2975634
(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 7366746
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 110424094
methyl 2-[(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carbonyl)amino]benzoate
CID 19245362
[[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 4714715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate (CID 2920895) is methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C.
What is the InChIKey of methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
The InChIKey is JFJFLHIBVPZZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-17(2)18(3)9-10-19(17,11-14(18)21)16(23)20-13-8-6-5-7-12(13)15(22)24-4/h5-8H,9-11H2,1-4H3,(H,20,23).
What are the key properties of methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate has a molecular weight of 329.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate is sourced from PubChem (CID 2920895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).