3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid

C13H15ClO3 — CID 79419047

IUPAC3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1)C1CCOC1
InChIInChI=1S/C13H15ClO3/c14-11-3-1-2-9(6-11)7-12(13(15)16)10-4-5-17-8-10/h1-3,6,10,12H,4-5,7-8H2,(H,15,16)
InChIKeyPSATUUVGRHFZMB-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.62
Rot. Bonds4

About 3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid

3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid (PubChem CID 79419047) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid
PubChem CID79419047
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1)C1CCOC1
InChIInChI=1S/C13H15ClO3/c14-11-3-1-2-9(6-11)7-12(13(15)16)10-4-5-17-8-10/h1-3,6,10,12H,4-5,7-8H2,(H,15,16)
InChIKeyPSATUUVGRHFZMB-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid
CID 79418321
2-(3-chlorophenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 62503594
N-[(3-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655120
2-(3-chlorophenyl)-1-(1,4-dioxan-2-yl)ethanol
CID 65350697
1-(3-chlorophenyl)-N-methyl-3-(oxolan-3-yl)propan-2-amine
CID 113362149
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-(3-chloroanilino)-2-(oxolan-3-yl)acetamide
CID 54892109
2-amino-N-[2-(3-chlorophenyl)ethyl]-2-(oxan-4-yl)acetamide
CID 120784240
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
2-(benzylamino)-2-(oxolan-3-yl)acetic acid
CID 54889756
2-amino-N-[2-(3-chlorophenyl)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784239
2-(3-chlorophenyl)-1-(oxan-4-yl)ethanone
CID 62906043

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid (CID 79419047) is 3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid is O=C(O)C(Cc1cccc(Cl)c1)C1CCOC1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid?
The InChIKey is PSATUUVGRHFZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c14-11-3-1-2-9(6-11)7-12(13(15)16)10-4-5-17-8-10/h1-3,6,10,12H,4-5,7-8H2,(H,15,16).
What are the key properties of 3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid?
3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid has a molecular weight of 254.71 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid is sourced from PubChem (CID 79419047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).