2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid

C12H21NO5 — CID 102657646

IUPAC2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid
SMILESCCCOCCC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H21NO5/c1-3-5-17-6-4-10(14)13-8-12(2,9-13)18-7-11(15)16/h3-9H2,1-2H3,(H,15,16)
InChIKeyZHQVNUUIJAKAST-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.51
Rot. Bonds8

About 2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102657646) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid
PubChem CID102657646
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid
SMILESCCCOCCC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H21NO5/c1-3-5-17-6-4-10(14)13-8-12(2,9-13)18-7-11(15)16/h3-9H2,1-2H3,(H,15,16)
InChIKeyZHQVNUUIJAKAST-UHFFFAOYSA-N
XLogP0.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(7-aminoheptanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658134
2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658222
2-[1-[3-(tert-butylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658309
2-(1-but-3-enoyl-3-methylazetidin-3-yl)oxyacetic acid
CID 102657283
2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657306
2-[1-[2-(azetidin-3-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658206
2-[1-[4-(2-aminoethyl)-5-methylhexanoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658314
2-[1-[2-ethoxyethyl(methyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659048
2-[1-[ethyl(2-methoxyethyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658693
2-[1-(1-aminocyclopentanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658307
1-(3-amino-3-methylazetidin-1-yl)-2-propoxyethanone
CID 107941611
2-[1-[2-(4-hydroxyphenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657616

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid (CID 102657646) is 2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid is CCCOCCC(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is ZHQVNUUIJAKAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-3-5-17-6-4-10(14)13-8-12(2,9-13)18-7-11(15)16/h3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 259.30 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).