methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

C8H10N2O4 — CID 115071536

IUPACmethyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1C2C(=O)N(CN)C(=O)C12
InChIInChI=1S/C8H10N2O4/c1-14-8(13)5-3-4(5)7(12)10(2-9)6(3)11/h3-5H,2,9H2,1H3
InChIKeyAOVXBZSXOZTRMI-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.69
Rot. Bonds2

About methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 115071536) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID115071536
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Namemethyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1C2C(=O)N(CN)C(=O)C12
InChIInChI=1S/C8H10N2O4/c1-14-8(13)5-3-4(5)7(12)10(2-9)6(3)11/h3-5H,2,9H2,1H3
InChIKeyAOVXBZSXOZTRMI-UHFFFAOYSA-N
XLogP-1.69
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115071535
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
methyl 2,4-dioxo-3-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071530
dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 11967334
methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 11665474
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
methyl 3-(2-aminoethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071449
methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
CID 11265664
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600
ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 5350191
methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate
CID 100863455

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 115071536) is methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1C2C(=O)N(CN)C(=O)C12.
What is the InChIKey of methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is AOVXBZSXOZTRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-14-8(13)5-3-4(5)7(12)10(2-9)6(3)11/h3-5H,2,9H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 198.18 g/mol, XLogP of -1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 115071536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).