5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate

C14H16NO5- — CID 2233814

IUPAC5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate
SMILESCOC(=O)c1cccc(NC(=O)CCCC(=O)[O-])c1C
InChIInChI=1S/C14H17NO5/c1-9-10(14(19)20-2)5-3-6-11(9)15-12(16)7-4-8-13(17)18/h3,5-6H,4,7-8H2,1-2H3,(H,15,16)(H,17,18)/p-1
InChIKeyHPBFOYSZXMUTRJ-UHFFFAOYSA-M
MW278.28 g/mol
LogP0.64
Rot. Bonds6

About 5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate

5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate (PubChem CID 2233814) has the molecular formula C14H16NO5- and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate.

Molecular Properties

Compound Name5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate
PubChem CID2233814
Molecular FormulaC14H16NO5-
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate
SMILESCOC(=O)c1cccc(NC(=O)CCCC(=O)[O-])c1C
InChIInChI=1S/C14H17NO5/c1-9-10(14(19)20-2)5-3-6-11(9)15-12(16)7-4-8-13(17)18/h3,5-6H,4,7-8H2,1-2H3,(H,15,16)(H,17,18)/p-1
InChIKeyHPBFOYSZXMUTRJ-UHFFFAOYSA-M
XLogP0.64
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate
CID 54924912
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 3-[3-(ethylamino)butanoylamino]-2-methylbenzoate
CID 62838643
methyl 3-[[2-(2,4-dimethylphenyl)acetyl]amino]-2-methylbenzoate
CID 100717665
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate
CID 1301700
methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075251
methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate
CID 60850740
5-(2-bromoanilino)-5-oxopentanoate
CID 6939173
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate?
The IUPAC name of 5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate (CID 2233814) is 5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate.
What is the SMILES notation for 5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate?
The canonical SMILES for 5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate is COC(=O)c1cccc(NC(=O)CCCC(=O)[O-])c1C.
What is the InChIKey of 5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate?
The InChIKey is HPBFOYSZXMUTRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17NO5/c1-9-10(14(19)20-2)5-3-6-11(9)15-12(16)7-4-8-13(17)18/h3,5-6H,4,7-8H2,1-2H3,(H,15,16)(H,17,18)/p-1.
What are the key properties of 5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate?
5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate has a molecular weight of 278.28 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate is sourced from PubChem (CID 2233814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).