3-(1-adamantylamino)propanoic acid

C13H21NO2 — CID 23009179

IUPAC3-(1-adamantylamino)propanoic acid
SMILESO=C(O)CCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21NO2/c15-12(16)1-2-14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,14H,1-8H2,(H,15,16)
InChIKeyPSURZQXUODKQOD-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.02
Rot. Bonds4

About 3-(1-adamantylamino)propanoic acid

3-(1-adamantylamino)propanoic acid (PubChem CID 23009179) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(1-adamantylamino)propanoic acid.

Molecular Properties

Compound Name3-(1-adamantylamino)propanoic acid
PubChem CID23009179
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(1-adamantylamino)propanoic acid
SMILESO=C(O)CCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21NO2/c15-12(16)1-2-14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,14H,1-8H2,(H,15,16)
InChIKeyPSURZQXUODKQOD-UHFFFAOYSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylamino)propanoic acid?
The IUPAC name of 3-(1-adamantylamino)propanoic acid (CID 23009179) is 3-(1-adamantylamino)propanoic acid.
What is the SMILES notation for 3-(1-adamantylamino)propanoic acid?
The canonical SMILES for 3-(1-adamantylamino)propanoic acid is O=C(O)CCNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylamino)propanoic acid?
The InChIKey is PSURZQXUODKQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c15-12(16)1-2-14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,14H,1-8H2,(H,15,16).
What are the key properties of 3-(1-adamantylamino)propanoic acid?
3-(1-adamantylamino)propanoic acid has a molecular weight of 223.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylamino)propanoic acid is sourced from PubChem (CID 23009179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).