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

C10H17NO3 — CID 62064740

IUPAC4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCC1CCC=CO1
InChIInChI=1S/C10H17NO3/c12-10(13)5-3-6-11-8-9-4-1-2-7-14-9/h2,7,9,11H,1,3-6,8H2,(H,12,13)
InChIKeyCAZVPFJEYXPQED-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.13
Rot. Bonds6

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

4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid (PubChem CID 62064740) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid
PubChem CID62064740
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCC1CCC=CO1
InChIInChI=1S/C10H17NO3/c12-10(13)5-3-6-11-8-9-4-1-2-7-14-9/h2,7,9,11H,1,3-6,8H2,(H,12,13)
InChIKeyCAZVPFJEYXPQED-UHFFFAOYSA-N
XLogP1.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.13
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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Related Compounds

4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanamide
CID 62064413
methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate
CID 62064739
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)acetic acid
CID 62064886
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid
CID 62065107
methyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
CID 62065434
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoic acid
CID 62065435
ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
CID 62065473
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoic acid
CID 62066178
ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate
CID 64579102
4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol
CID 106840689
4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid
CID 122010999
propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
CID 167863391

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid (CID 62064740) is 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid is O=C(O)CCCNCC1CCC=CO1.
What is the InChIKey of 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid?
The InChIKey is CAZVPFJEYXPQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c12-10(13)5-3-6-11-8-9-4-1-2-7-14-9/h2,7,9,11H,1,3-6,8H2,(H,12,13).
What are the key properties of 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid?
4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 62064740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).