3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid

C11H17N3O4 — CID 174902539

IUPAC3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid
SMILESNC(N)=NC(C(=O)O)C(=O)OC1CC2CCC1C2
InChIInChI=1S/C11H17N3O4/c12-11(13)14-8(9(15)16)10(17)18-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2,(H,15,16)(H4,12,13,14)
InChIKeyAHERGAXLIWREKV-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.56
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid

3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid (PubChem CID 174902539) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid
PubChem CID174902539
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid
SMILESNC(N)=NC(C(=O)O)C(=O)OC1CC2CCC1C2
InChIInChI=1S/C11H17N3O4/c12-11(13)14-8(9(15)16)10(17)18-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2,(H,15,16)(H4,12,13,14)
InChIKeyAHERGAXLIWREKV-UHFFFAOYSA-N
XLogP-0.56
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
2-bicyclo[2.2.1]heptanyl N-[amino(2-bicyclo[2.2.1]heptanyloxy)methylidene]carbamimidate
CID 68503057
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
CID 118910595
2-bicyclo[2.2.1]heptanyl 2-(4-hydroxyphenyl)propanoate
CID 150736064
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
2-bicyclo[2.2.1]heptanyl 2-benzamidopropanoate
CID 134050748
[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
CID 158304431
2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
CID 150221469
2-bicyclo[2.2.1]heptanyl nitrate
CID 12594107
2-bicyclo[2.2.1]heptanyloxymethanedithioic acid
CID 511673
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 11859572

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid (CID 174902539) is 3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid is NC(N)=NC(C(=O)O)C(=O)OC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid?
The InChIKey is AHERGAXLIWREKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c12-11(13)14-8(9(15)16)10(17)18-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2,(H,15,16)(H4,12,13,14).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid?
3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid has a molecular weight of 255.27 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyloxy)-2-(diaminomethylideneamino)-3-oxopropanoic acid is sourced from PubChem (CID 174902539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).