3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid

C13H22N2O3 — CID 16784459

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)C1CC2CCC1C2
InChIInChI=1S/C13H22N2O3/c1-8(11-7-9-2-3-10(11)6-9)15-13(18)14-5-4-12(16)17/h8-11H,2-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyYBIOVXLVQCWYEW-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.59
Rot. Bonds5

About 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid

3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid (PubChem CID 16784459) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid
PubChem CID16784459
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)C1CC2CCC1C2
InChIInChI=1S/C13H22N2O3/c1-8(11-7-9-2-3-10(11)6-9)15-13(18)14-5-4-12(16)17/h8-11H,2-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyYBIOVXLVQCWYEW-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104965754
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
(2R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]pentanoic acid
CID 107565970
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
1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea
CID 112831635
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2-chloroethyl)oxamide
CID 108514035
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(methylamino)butanamide
CID 60841318
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(3-methylbutyl)oxamide
CID 108532529

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid (CID 16784459) is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCC(=O)O)C1CC2CCC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid?
The InChIKey is YBIOVXLVQCWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-8(11-7-9-2-3-10(11)6-9)15-13(18)14-5-4-12(16)17/h8-11H,2-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid?
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 16784459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).