3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C14H13NO4 — CID 82380265

IUPAC3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC1(C(=O)O)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C14H13NO4/c1-14(13(18)19)9-10(14)12(17)15(11(9)16)7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,18,19)
InChIKeyWXIVNCDQHDUOPR-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.89
Rot. Bonds3

About 3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 82380265) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID82380265
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC1(C(=O)O)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C14H13NO4/c1-14(13(18)19)9-10(14)12(17)15(11(9)16)7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,18,19)
InChIKeyWXIVNCDQHDUOPR-UHFFFAOYSA-N
XLogP0.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
(1R,3S,3aR,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7127424
17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2872928
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
ethyl (2R,6R,8S,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 6581092
ethyl (2R,6R,8R,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40899197
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7282674
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162807491

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 82380265) is 3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC1(C(=O)O)C2C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is WXIVNCDQHDUOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-14(13(18)19)9-10(14)12(17)15(11(9)16)7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,18,19).
What are the key properties of 3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 82380265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).