methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate

C19H21NO5 — CID 20861398

IUPACmethyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1=C(C)C(=O)OC12CCCCC2
InChIInChI=1S/C19H21NO5/c1-12-15(19(25-17(12)22)10-6-3-7-11-19)16(21)20-14-9-5-4-8-13(14)18(23)24-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyDXPFECDGOHDHHB-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.99
Rot. Bonds3

About methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate

methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate (PubChem CID 20861398) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate
PubChem CID20861398
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1=C(C)C(=O)OC12CCCCC2
InChIInChI=1S/C19H21NO5/c1-12-15(19(25-17(12)22)10-6-3-7-11-19)16(21)20-14-9-5-4-8-13(14)18(23)24-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyDXPFECDGOHDHHB-UHFFFAOYSA-N
XLogP2.99
TPSA81.70 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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate with MolForge

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Related Compounds

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CID 112706538
methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate
CID 11761289
methyl 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]benzoate
CID 110861617
methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]benzoate
CID 110861575
methyl 2-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
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methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate (CID 20861398) is methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C1=C(C)C(=O)OC12CCCCC2.
What is the InChIKey of methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate?
The InChIKey is DXPFECDGOHDHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12-15(19(25-17(12)22)10-6-3-7-11-19)16(21)20-14-9-5-4-8-13(14)18(23)24-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate?
methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate has a molecular weight of 343.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate is sourced from PubChem (CID 20861398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).