2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid

C13H21N3O5 — CID 102891329

IUPAC2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid
SMILESCN1CCCN(C(=O)N2CC(C)(OCC(=O)O)C2)CC1=O
InChIInChI=1S/C13H21N3O5/c1-13(21-7-11(18)19)8-16(9-13)12(20)15-5-3-4-14(2)10(17)6-15/h3-9H2,1-2H3,(H,18,19)
InChIKeyOZJABFRWWNBGQK-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.55
Rot. Bonds3

About 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102891329) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid
PubChem CID102891329
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid
SMILESCN1CCCN(C(=O)N2CC(C)(OCC(=O)O)C2)CC1=O
InChIInChI=1S/C13H21N3O5/c1-13(21-7-11(18)19)8-16(9-13)12(20)15-5-3-4-14(2)10(17)6-15/h3-9H2,1-2H3,(H,18,19)
InChIKeyOZJABFRWWNBGQK-UHFFFAOYSA-N
XLogP-0.55
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid with MolForge

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Related Compounds

2-[2-[4-[2-(Dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327118
2-[1-[2-(Dimethylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657579
2-[3-Methyl-1-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]azetidin-3-yl]oxyacetic acid
CID 102657627
2-[1-(Diethylcarbamoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657668
2-[1-[Ethyl(methyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657672
2-[1-(Dimethylcarbamoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657675
2-[1-[2-(1,4-Diazepan-1-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658233
2-[1-[(2-Methoxy-2-oxoethyl)-methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658435
2-[3-Methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid
CID 102658439
2-[3-Methyl-1-(4-propylpiperazine-1-carbonyl)azetidin-3-yl]oxyacetic acid
CID 102658445
2-[3-Methyl-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]oxyacetic acid
CID 102658450
2-[1-[(2-Amino-2-oxoethyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658457

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid (CID 102891329) is 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid is CN1CCCN(C(=O)N2CC(C)(OCC(=O)O)C2)CC1=O.
What is the InChIKey of 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is OZJABFRWWNBGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-13(21-7-11(18)19)8-16(9-13)12(20)15-5-3-4-14(2)10(17)6-15/h3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 299.33 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102891329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).