4-amino-4-(oxan-3-yl)butanoic acid

C9H17NO3 — CID 82602426

IUPAC4-amino-4-(oxan-3-yl)butanoic acid
SMILESNC(CCC(=O)O)C1CCCOC1
InChIInChI=1S/C9H17NO3/c10-8(3-4-9(11)12)7-2-1-5-13-6-7/h7-8H,1-6,10H2,(H,11,12)
InChIKeyRNEHUFPLYWJOJG-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.61
Rot. Bonds4

About 4-amino-4-(oxan-3-yl)butanoic acid

4-amino-4-(oxan-3-yl)butanoic acid (PubChem CID 82602426) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-amino-4-(oxan-3-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(oxan-3-yl)butanoic acid
PubChem CID82602426
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-amino-4-(oxan-3-yl)butanoic acid
SMILESNC(CCC(=O)O)C1CCCOC1
InChIInChI=1S/C9H17NO3/c10-8(3-4-9(11)12)7-2-1-5-13-6-7/h7-8H,1-6,10H2,(H,11,12)
InChIKeyRNEHUFPLYWJOJG-UHFFFAOYSA-N
XLogP0.61
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-amino-4-cyclobutylbutanoic acid
CID 55293658
(4S)-4-amino-4-cyclopropylbutanoic acid
CID 55291872
(2S)-2-amino-2-(oxan-3-yl)acetic acid
CID 107134850
4-amino-5-(oxan-3-yl)pentanoic acid
CID 63741616
(1R)-1-[(3S)-oxan-3-yl]propan-1-amine
CID 96636720
3-amino-3-(oxolan-3-yl)propanoic acid;hydrochloride
CID 42614428
1-(oxan-3-yl)heptan-1-amine
CID 65331908
3-methyl-1-(oxan-3-yl)butan-1-amine
CID 65331695
[(1R)-1-amino-1-[(3R)-oxan-3-yl]propan-2-yl]-methylcarbamic acid
CID 69264040
bis(oxan-3-yl)methanamine
CID 107136437
4-amino-5-(oxolan-3-yl)pentanoic acid
CID 62961692
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(oxan-3-yl)butanoic acid?
The IUPAC name of 4-amino-4-(oxan-3-yl)butanoic acid (CID 82602426) is 4-amino-4-(oxan-3-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(oxan-3-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(oxan-3-yl)butanoic acid is NC(CCC(=O)O)C1CCCOC1.
What is the InChIKey of 4-amino-4-(oxan-3-yl)butanoic acid?
The InChIKey is RNEHUFPLYWJOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c10-8(3-4-9(11)12)7-2-1-5-13-6-7/h7-8H,1-6,10H2,(H,11,12).
What are the key properties of 4-amino-4-(oxan-3-yl)butanoic acid?
4-amino-4-(oxan-3-yl)butanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(oxan-3-yl)butanoic acid is sourced from PubChem (CID 82602426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).