2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid

C9H13Cl2NO2 — CID 104892422

IUPAC2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CC(Cl)=CCl)C1
InChIInChI=1S/C9H13Cl2NO2/c1-6(9(13)14)7-3-12(4-7)5-8(11)2-10/h2,6-7H,3-5H2,1H3,(H,13,14)
InChIKeyHUMPOQAFZKZPDG-UHFFFAOYSA-N
MW238.11 g/mol
LogP1.96
Rot. Bonds4

About 2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid

2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid (PubChem CID 104892422) has the molecular formula C9H13Cl2NO2 and a molecular weight of 238.11 g/mol. Its IUPAC name is 2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid
PubChem CID104892422
Molecular FormulaC9H13Cl2NO2
Molecular Weight238.11 g/mol
Exact Mass237.03
IUPAC Name2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CC(Cl)=CCl)C1
InChIInChI=1S/C9H13Cl2NO2/c1-6(9(13)14)7-3-12(4-7)5-8(11)2-10/h2,6-7H,3-5H2,1H3,(H,13,14)
InChIKeyHUMPOQAFZKZPDG-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(E)-3-chloroprop-2-enyl]azetidin-3-yl]propanoic acid
CID 116684092
2-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684054
2-[1-[2-oxo-2-(prop-2-enylamino)ethyl]azetidin-3-yl]propanoic acid
CID 116683943
2-[1-(2-morpholin-4-yl-2-oxoethyl)azetidin-3-yl]propanoic acid
CID 116684337
2-[1-[2-(cyanomethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684074
2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683854
2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid
CID 116684131
2-[1-(3,3-dimethylbutyl)azetidin-3-yl]propanoic acid
CID 116683997
2-[1-(3-amino-3-oxopropyl)azetidin-3-yl]propanoic acid
CID 116684049
2-[1-[2-(4-ethylanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683844
2-[1-[2-(2-cyanoethylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683710
2-[1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684137

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid (CID 104892422) is 2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(CC(Cl)=CCl)C1.
What is the InChIKey of 2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid?
The InChIKey is HUMPOQAFZKZPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2NO2/c1-6(9(13)14)7-3-12(4-7)5-8(11)2-10/h2,6-7H,3-5H2,1H3,(H,13,14).
What are the key properties of 2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid?
2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid has a molecular weight of 238.11 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 104892422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).