sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate

C15H24NNaO3 — CID 154802194

IUPACsodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate
SMILESCC(NC(=O)CCCCC(=O)[O-])C1CC2CCC1C2.[Na+]
InChIInChI=1S/C15H25NO3.Na/c1-10(13-9-11-6-7-12(13)8-11)16-14(17)4-2-3-5-15(18)19;/h10-13H,2-9H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1
InChIKeySWRLGDFJEBGATB-UHFFFAOYSA-M
MW289.35 g/mol
LogP-1.76
Rot. Bonds7

About sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate

sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate (PubChem CID 154802194) has the molecular formula C15H24NNaO3 and a molecular weight of 289.35 g/mol. Its IUPAC name is sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate.

Molecular Properties

Compound Namesodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate
PubChem CID154802194
Molecular FormulaC15H24NNaO3
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Namesodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate
SMILESCC(NC(=O)CCCCC(=O)[O-])C1CC2CCC1C2.[Na+]
InChIInChI=1S/C15H25NO3.Na/c1-10(13-9-11-6-7-12(13)8-11)16-14(17)4-2-3-5-15(18)19;/h10-13H,2-9H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1
InChIKeySWRLGDFJEBGATB-UHFFFAOYSA-M
XLogP-1.76
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 5-1.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(methylamino)butanamide
CID 60841318
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
CID 108808723
4-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanamide;hydrochloride
CID 120558701
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-cyclohexylpropanamide
CID 98329878
2-(1-adamantyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 129376603
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfonylacetamide
CID 98784730

Frequently Asked Questions

What is the IUPAC name of sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate?
The IUPAC name of sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate (CID 154802194) is sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate.
What is the SMILES notation for sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate?
The canonical SMILES for sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate is CC(NC(=O)CCCCC(=O)[O-])C1CC2CCC1C2.[Na+].
What is the InChIKey of sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate?
The InChIKey is SWRLGDFJEBGATB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H25NO3.Na/c1-10(13-9-11-6-7-12(13)8-11)16-14(17)4-2-3-5-15(18)19;/h10-13H,2-9H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1.
What are the key properties of sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate?
sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate has a molecular weight of 289.35 g/mol, XLogP of -1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate is sourced from PubChem (CID 154802194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).