3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid

C9H15NO3 — CID 62065435

IUPAC3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCC1CCC=CO1
InChIInChI=1S/C9H15NO3/c11-9(12)4-5-10-7-8-3-1-2-6-13-8/h2,6,8,10H,1,3-5,7H2,(H,11,12)
InChIKeyKDOIGFOWSYRYKC-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.74
Rot. Bonds5

About 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid

3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid (PubChem CID 62065435) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid
PubChem CID62065435
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCC1CCC=CO1
InChIInChI=1S/C9H15NO3/c11-9(12)4-5-10-7-8-3-1-2-6-13-8/h2,6,8,10H,1,3-5,7H2,(H,11,12)
InChIKeyKDOIGFOWSYRYKC-UHFFFAOYSA-N
XLogP0.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid (CID 62065435) is 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid is O=C(O)CCNCC1CCC=CO1.
What is the InChIKey of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid?
The InChIKey is KDOIGFOWSYRYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c11-9(12)4-5-10-7-8-3-1-2-6-13-8/h2,6,8,10H,1,3-5,7H2,(H,11,12).
What are the key properties of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid?
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 62065435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).