3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid

C16H20ClNO2 — CID 117474023

IUPAC3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
SMILESCN1CC(c2ccc(C(CC(=O)O)C3CC3)cc2Cl)C1
InChIInChI=1S/C16H20ClNO2/c1-18-8-12(9-18)13-5-4-11(6-15(13)17)14(7-16(19)20)10-2-3-10/h4-6,10,12,14H,2-3,7-9H2,1H3,(H,19,20)
InChIKeyLMMRQGIQCVACNA-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.34
Rot. Bonds5

About 3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid

3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid (PubChem CID 117474023) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
PubChem CID117474023
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
SMILESCN1CC(c2ccc(C(CC(=O)O)C3CC3)cc2Cl)C1
InChIInChI=1S/C16H20ClNO2/c1-18-8-12(9-18)13-5-4-11(6-15(13)17)14(7-16(19)20)10-2-3-10/h4-6,10,12,14H,2-3,7-9H2,1H3,(H,19,20)
InChIKeyLMMRQGIQCVACNA-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117402253
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283
3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
CID 117423160
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117440490
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841
3-cyclopropyl-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoic acid
CID 82124113
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate
CID 117427299
3-cyclopropyl-3-(3-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 117410585

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid (CID 117474023) is 3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid is CN1CC(c2ccc(C(CC(=O)O)C3CC3)cc2Cl)C1.
What is the InChIKey of 3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is LMMRQGIQCVACNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-18-8-12(9-18)13-5-4-11(6-15(13)17)14(7-16(19)20)10-2-3-10/h4-6,10,12,14H,2-3,7-9H2,1H3,(H,19,20).
What are the key properties of 3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid?
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 293.79 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117474023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).