3-[4-(aminomethyl)oxan-4-yl]propanoic acid

C9H17NO3 — CID 164936561

IUPAC3-[4-(aminomethyl)oxan-4-yl]propanoic acid
SMILESNCC1(CCC(=O)O)CCOCC1
InChIInChI=1S/C9H17NO3/c10-7-9(2-1-8(11)12)3-5-13-6-4-9/h1-7,10H2,(H,11,12)
InChIKeyDIKDEXXDWAQQSK-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.61
Rot. Bonds4

About 3-[4-(aminomethyl)oxan-4-yl]propanoic acid

3-[4-(aminomethyl)oxan-4-yl]propanoic acid (PubChem CID 164936561) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[4-(aminomethyl)oxan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)oxan-4-yl]propanoic acid
PubChem CID164936561
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[4-(aminomethyl)oxan-4-yl]propanoic acid
SMILESNCC1(CCC(=O)O)CCOCC1
InChIInChI=1S/C9H17NO3/c10-7-9(2-1-8(11)12)3-5-13-6-4-9/h1-7,10H2,(H,11,12)
InChIKeyDIKDEXXDWAQQSK-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

2-[4-(aminomethyl)oxan-4-yl]acetic acid;hydrochloride
CID 45260303
4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid
CID 70489108
[4-(2-methoxyethyl)oxan-4-yl]methanamine
CID 25220540
[4-(2-phenylethyl)oxan-4-yl]methanamine
CID 83822239
4-(3-carboxypropyl)oxane-4-carboxylic acid
CID 70529226
4-[4-(aminomethyl)oxan-4-yl]oxan-4-ol
CID 79136047
butanedioic acid;oxolane
CID 70210247
[4-(3-phenylpropyl)oxan-4-yl]methanamine
CID 62906769
butanoic acid;1,4-dioxane
CID 68820092
[1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate
CID 142374845
N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-phenylacetamide
CID 18614335
[4-(2-butoxyethyl)oxan-4-yl]methanamine
CID 62906946

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)oxan-4-yl]propanoic acid?
The IUPAC name of 3-[4-(aminomethyl)oxan-4-yl]propanoic acid (CID 164936561) is 3-[4-(aminomethyl)oxan-4-yl]propanoic acid.
What is the SMILES notation for 3-[4-(aminomethyl)oxan-4-yl]propanoic acid?
The canonical SMILES for 3-[4-(aminomethyl)oxan-4-yl]propanoic acid is NCC1(CCC(=O)O)CCOCC1.
What is the InChIKey of 3-[4-(aminomethyl)oxan-4-yl]propanoic acid?
The InChIKey is DIKDEXXDWAQQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c10-7-9(2-1-8(11)12)3-5-13-6-4-9/h1-7,10H2,(H,11,12).
What are the key properties of 3-[4-(aminomethyl)oxan-4-yl]propanoic acid?
3-[4-(aminomethyl)oxan-4-yl]propanoic 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 3-[4-(aminomethyl)oxan-4-yl]propanoic acid is sourced from PubChem (CID 164936561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).