2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid

C13H23N3O4 — CID 102658233

IUPAC2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CN2CCCNCC2)C1
InChIInChI=1S/C13H23N3O4/c1-13(20-8-12(18)19)9-16(10-13)11(17)7-15-5-2-3-14-4-6-15/h14H,2-10H2,1H3,(H,18,19)
InChIKeyWAQGUOIXJIXLIV-UHFFFAOYSA-N
MW285.34 g/mol
LogP-1.02
Rot. Bonds5

About 2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658233) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658233
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CN2CCCNCC2)C1
InChIInChI=1S/C13H23N3O4/c1-13(20-8-12(18)19)9-16(10-13)11(17)7-15-5-2-3-14-4-6-15/h14H,2-10H2,1H3,(H,18,19)
InChIKeyWAQGUOIXJIXLIV-UHFFFAOYSA-N
XLogP-1.02
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102658233) is 2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)CN2CCCNCC2)C1.
What is the InChIKey of 2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is WAQGUOIXJIXLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-13(20-8-12(18)19)9-16(10-13)11(17)7-15-5-2-3-14-4-6-15/h14H,2-10H2,1H3,(H,18,19).
What are the key properties of 2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 285.34 g/mol, XLogP of -1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,4-diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).