4-(oxolan-3-ylmethylamino)butanoic acid

C9H17NO3 — CID 60782844

IUPAC4-(oxolan-3-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCC1CCOC1
InChIInChI=1S/C9H17NO3/c11-9(12)2-1-4-10-6-8-3-5-13-7-8/h8,10H,1-7H2,(H,11,12)
InChIKeyFXOBKFDKYVDFJY-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.48
Rot. Bonds6

About 4-(oxolan-3-ylmethylamino)butanoic acid

4-(oxolan-3-ylmethylamino)butanoic acid (PubChem CID 60782844) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(oxolan-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(oxolan-3-ylmethylamino)butanoic acid
PubChem CID60782844
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-(oxolan-3-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCC1CCOC1
InChIInChI=1S/C9H17NO3/c11-9(12)2-1-4-10-6-8-3-5-13-7-8/h8,10H,1-7H2,(H,11,12)
InChIKeyFXOBKFDKYVDFJY-UHFFFAOYSA-N
XLogP0.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.48
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

6-oxo-6-(oxolan-3-ylmethylamino)hexanoic acid
CID 60919659
4-(cyclopropylmethylamino)butanoic acid
CID 43377785
5-(oxolan-3-yl)pentanoic acid
CID 142409072
4-(cyclohexylmethylamino)butanoic acid
CID 24705289
N-methyl-4-(oxan-3-ylmethylamino)butanamide
CID 63890126
3-cyclopentyl-N-(oxolan-3-ylmethyl)propan-1-amine
CID 115887250
3-ethylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine
CID 65092724
4-(oxolan-3-ylmethylamino)butanenitrile
CID 61040172
3-methoxy-N-(oxolan-3-ylmethyl)propan-1-amine
CID 43205123
N-(oxolan-3-ylmethyl)propan-1-amine
CID 22355248
N-(oxan-3-ylmethyl)butan-1-amine
CID 61020591
3-fluoro-N-(oxan-3-ylmethyl)propan-1-amine
CID 81105564

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(oxolan-3-ylmethylamino)butanoic acid (CID 60782844) is 4-(oxolan-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(oxolan-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(oxolan-3-ylmethylamino)butanoic acid is O=C(O)CCCNCC1CCOC1.
What is the InChIKey of 4-(oxolan-3-ylmethylamino)butanoic acid?
The InChIKey is FXOBKFDKYVDFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c11-9(12)2-1-4-10-6-8-3-5-13-7-8/h8,10H,1-7H2,(H,11,12).
What are the key properties of 4-(oxolan-3-ylmethylamino)butanoic acid?
4-(oxolan-3-ylmethylamino)butanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 60782844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).