3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid

C9H17NO4 — CID 106101058

IUPAC3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid
SMILESCC1OCCC1(O)CNCCC(=O)O
InChIInChI=1S/C9H17NO4/c1-7-9(13,3-5-14-7)6-10-4-2-8(11)12/h7,10,13H,2-6H2,1H3,(H,11,12)
InChIKeyXZFAOEMSPHQDOV-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.41
Rot. Bonds5

About 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid

3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid (PubChem CID 106101058) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid
PubChem CID106101058
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid
SMILESCC1OCCC1(O)CNCCC(=O)O
InChIInChI=1S/C9H17NO4/c1-7-9(13,3-5-14-7)6-10-4-2-8(11)12/h7,10,13H,2-6H2,1H3,(H,11,12)
InChIKeyXZFAOEMSPHQDOV-UHFFFAOYSA-N
XLogP-0.41
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[[(3-hydroxy-2-methyloxolan-3-yl)methylamino]methyl]propanoic acid
CID 114143690
tert-butyl 3-[[(3R)-3,5-dihydroxy-2-methoxy-4,4-dimethylpentan-2-yl]amino]propanoate
CID 121241610
3-[(4-Hydroxyoxan-4-yl)methylamino]-2-methylpropanoic acid
CID 81130268
Methyl 3-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropanoate
CID 81130455
3-[(4-Hydroxyoxan-4-yl)methylamino]-2,2-dimethylpropanoic acid
CID 81130625
3-[(4-Hydroxyoxan-4-yl)methylamino]propanoic acid
CID 81130871
Methyl 3-[(4-hydroxyoxan-4-yl)methylamino]propanoate
CID 81130962
Methyl 3-[(4-hydroxyoxan-4-yl)methylamino]-2,2-dimethylpropanoate
CID 81130969
Ethyl 3-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropanoate
CID 81131234
Ethyl 3-[(4-hydroxyoxan-4-yl)methylamino]propanoate
CID 81131304
2-Methyl-3-(propylaminomethyl)oxolan-3-ol
CID 82718211
2-Methyl-3-[(2-methylpropylamino)methyl]oxolan-3-ol
CID 82718213

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid (CID 106101058) is 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid is CC1OCCC1(O)CNCCC(=O)O.
What is the InChIKey of 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid?
The InChIKey is XZFAOEMSPHQDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-7-9(13,3-5-14-7)6-10-4-2-8(11)12/h7,10,13H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid?
3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid has a molecular weight of 203.24 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 106101058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).