3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid

C18H29NO2 — CID 60838694

IUPAC3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(CCC12CC3CC(CC(C3)C1)C2)C1CC1
InChIInChI=1S/C18H29NO2/c20-17(21)3-5-19(16-1-2-16)6-4-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-16H,1-12H2,(H,20,21)
InChIKeyOMZWUTAMMRMCIW-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.53
Rot. Bonds7

About 3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid

3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid (PubChem CID 60838694) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid
PubChem CID60838694
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(CCC12CC3CC(CC(C3)C1)C2)C1CC1
InChIInChI=1S/C18H29NO2/c20-17(21)3-5-19(16-1-2-16)6-4-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-16H,1-12H2,(H,20,21)
InChIKeyOMZWUTAMMRMCIW-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid (CID 60838694) is 3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid is O=C(O)CCN(CCC12CC3CC(CC(C3)C1)C2)C1CC1.
What is the InChIKey of 3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid?
The InChIKey is OMZWUTAMMRMCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c20-17(21)3-5-19(16-1-2-16)6-4-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-16H,1-12H2,(H,20,21).
What are the key properties of 3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid?
3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid has a molecular weight of 291.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)ethyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 60838694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).