2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid

C14H22N2O4 — CID 174991397

IUPAC2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid
SMILESNC(CCCC(N)C(=O)OC1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C14H22N2O4/c15-10(13(17)18)2-1-3-11(16)14(19)20-12-7-8-4-5-9(12)6-8/h4-5,8-12H,1-3,6-7,15-16H2,(H,17,18)
InChIKeySRFFVTJFASAITO-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.40
Rot. Bonds7

About 2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid

2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid (PubChem CID 174991397) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid.

Molecular Properties

Compound Name2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid
PubChem CID174991397
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid
SMILESNC(CCCC(N)C(=O)OC1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C14H22N2O4/c15-10(13(17)18)2-1-3-11(16)14(19)20-12-7-8-4-5-9(12)6-8/h4-5,8-12H,1-3,6-7,15-16H2,(H,17,18)
InChIKeySRFFVTJFASAITO-UHFFFAOYSA-N
XLogP0.40
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492912
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492910
2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
CID 19379180
2,6-diaminoheptanedioic acid
CID 865
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
CID 101492909
(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid
CID 177126650
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
CID 70171693
(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 124525084
2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid
CID 170636666
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid?
The IUPAC name of 2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid (CID 174991397) is 2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid.
What is the SMILES notation for 2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid?
The canonical SMILES for 2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid is NC(CCCC(N)C(=O)OC1CC2C=CC1C2)C(=O)O.
What is the InChIKey of 2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid?
The InChIKey is SRFFVTJFASAITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c15-10(13(17)18)2-1-3-11(16)14(19)20-12-7-8-4-5-9(12)6-8/h4-5,8-12H,1-3,6-7,15-16H2,(H,17,18).
What are the key properties of 2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid?
2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid is sourced from PubChem (CID 174991397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).