methyl 3-(azetidin-3-yl)-3-oxopropanoate

C7H11NO3 — CID 71648241

IUPACmethyl 3-(azetidin-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1CNC1
InChIInChI=1S/C7H11NO3/c1-11-7(10)2-6(9)5-3-8-4-5/h5,8H,2-4H2,1H3
InChIKeyDHTILAFLNMRJFQ-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.66
Rot. Bonds3

About methyl 3-(azetidin-3-yl)-3-oxopropanoate

methyl 3-(azetidin-3-yl)-3-oxopropanoate (PubChem CID 71648241) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 3-(azetidin-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(azetidin-3-yl)-3-oxopropanoate
PubChem CID71648241
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl 3-(azetidin-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1CNC1
InChIInChI=1S/C7H11NO3/c1-11-7(10)2-6(9)5-3-8-4-5/h5,8H,2-4H2,1H3
InChIKeyDHTILAFLNMRJFQ-UHFFFAOYSA-N
XLogP-0.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-(azetidin-3-yl)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(oxetan-3-yl)-3-oxopropanoate
CID 137371745
1-(azetidin-3-yl)propan-1-one;hydrochloride
CID 142435570
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate
CID 60915647
1-(azetidin-3-yl)-2-(dimethylamino)ethanone
CID 115007087
methyl 2-(piperidine-3-carbonylamino)acetate
CID 60913799
methyl 2-(azetidin-3-ylsulfonyl)acetate
CID 68602018
methyl 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)acetate
CID 175435501
4-(3-methoxy-3-oxopropanoyl)oxolane-2-carboxylic acid
CID 175009051
methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride
CID 72716317
methyl 2-[(1S,5R)-6-fluoro-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 175936340
methyl 3-piperidin-4-ylbut-3-enoate
CID 117268304

Frequently Asked Questions

What is the IUPAC name of methyl 3-(azetidin-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(azetidin-3-yl)-3-oxopropanoate (CID 71648241) is methyl 3-(azetidin-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(azetidin-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(azetidin-3-yl)-3-oxopropanoate is COC(=O)CC(=O)C1CNC1.
What is the InChIKey of methyl 3-(azetidin-3-yl)-3-oxopropanoate?
The InChIKey is DHTILAFLNMRJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-11-7(10)2-6(9)5-3-8-4-5/h5,8H,2-4H2,1H3.
What are the key properties of methyl 3-(azetidin-3-yl)-3-oxopropanoate?
methyl 3-(azetidin-3-yl)-3-oxopropanoate has a molecular weight of 157.17 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azetidin-3-yl)-3-oxopropanoate is sourced from PubChem (CID 71648241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).