2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C15H27ClN2O3 — CID 119912678

IUPAC2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(NC(=O)CN(C)C(C)C(=O)O)C1CC2CCC1C2.Cl
InChIInChI=1S/C15H26N2O3.ClH/c1-9(13-7-11-4-5-12(13)6-11)16-14(18)8-17(3)10(2)15(19)20;/h9-13H,4-8H2,1-3H3,(H,16,18)(H,19,20);1H
InChIKeyIVHKGAPKUNVMFS-UHFFFAOYSA-N
MW318.85 g/mol
LogP1.75
Rot. Bonds6

About 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119912678) has the molecular formula C15H27ClN2O3 and a molecular weight of 318.85 g/mol. Its IUPAC name is 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119912678
Molecular FormulaC15H27ClN2O3
Molecular Weight318.85 g/mol
Exact Mass318.17
IUPAC Name2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(NC(=O)CN(C)C(C)C(=O)O)C1CC2CCC1C2.Cl
InChIInChI=1S/C15H26N2O3.ClH/c1-9(13-7-11-4-5-12(13)6-11)16-14(18)8-17(3)10(2)15(19)20;/h9-13H,4-8H2,1-3H3,(H,16,18)(H,19,20);1H
InChIKeyIVHKGAPKUNVMFS-UHFFFAOYSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride with MolForge

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Related Compounds

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide;hydrochloride
CID 119913411
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetamide
CID 86908931
3-[[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid
CID 122120103
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[ethyl(2-hydroxyethyl)amino]acetamide
CID 60685686
4-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanamide;hydrochloride
CID 120558701
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119912678) is 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CC(NC(=O)CN(C)C(C)C(=O)O)C1CC2CCC1C2.Cl.
What is the InChIKey of 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is IVHKGAPKUNVMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3.ClH/c1-9(13-7-11-4-5-12(13)6-11)16-14(18)8-17(3)10(2)15(19)20;/h9-13H,4-8H2,1-3H3,(H,16,18)(H,19,20);1H.
What are the key properties of 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 318.85 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).