2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid

C12H23NO4 — CID 102660020

IUPAC2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCOCC(C(C)C)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H23NO4/c1-9(2)10(5-16-4)13-7-12(3,8-13)17-6-11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyDHTNRBXDRITVID-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.83
Rot. Bonds7

About 2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102660020) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102660020
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCOCC(C(C)C)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H23NO4/c1-9(2)10(5-16-4)13-7-12(3,8-13)17-6-11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyDHTNRBXDRITVID-UHFFFAOYSA-N
XLogP0.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-Fluoropropyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659379
2-[3-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidin-3-yl]oxyacetic acid
CID 102659436
2-(1-Tert-butylazetidin-3-yl)oxyacetic acid
CID 19439152
2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]acetic acid
CID 59746542
2-[[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]azetidine-1-carboxylic acid
CID 67455791
2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]acetic acid
CID 68778928
2-(1-Propan-2-ylazetidin-3-yl)oxyacetic acid
CID 84050308
2-[2-(3-Methylazetidin-1-yl)ethoxy]acetic acid
CID 79688732
2-[2-(3-Ethylazetidin-1-yl)ethoxy]acetic acid
CID 79688962
2-[2-(3-Propan-2-ylazetidin-1-yl)ethoxy]acetic acid
CID 79689413
2-[(1-Propan-2-ylazetidin-2-yl)methoxy]acetic acid
CID 84050993
2-[1-[2-(2-Methoxyethoxy)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657102

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102660020) is 2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid is COCC(C(C)C)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is DHTNRBXDRITVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(2)10(5-16-4)13-7-12(3,8-13)17-6-11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 245.32 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methoxy-3-methylbutan-2-yl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102660020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).