3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid

C14H17FO4 — CID 114533664

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCOC2C)cc1F
InChIInChI=1S/C14H17FO4/c1-9-14(13(16)17,5-6-19-9)8-10-3-4-12(18-2)11(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyLPWUJAZECMTNNB-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.26
Rot. Bonds4

About 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid

3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid (PubChem CID 114533664) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
PubChem CID114533664
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCOC2C)cc1F
InChIInChI=1S/C14H17FO4/c1-9-14(13(16)17,5-6-19-9)8-10-3-4-12(18-2)11(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyLPWUJAZECMTNNB-UHFFFAOYSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyloxan-4-ol
CID 114240701
1-[(3-fluoro-4-methoxyphenyl)methyl]cyclobutan-1-ol
CID 79080855
3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methoxybenzamide
CID 107301628
1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dimethylcyclohexan-1-ol
CID 65154167
2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid
CID 114533705
2-(3-fluoro-4-methoxyphenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706781
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
1-[(3-fluoro-4-methoxyphenyl)methyl]-2,4,4-trimethylcyclopentan-1-ol
CID 106663938
2-(3-fluoro-4-methoxyphenyl)-1-(2-methyloxan-2-yl)ethanone
CID 80685144
1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116601105
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylazetidin-3-ol
CID 83823334
2-(3-fluoro-4-methoxyphenyl)-1-(1,4-oxathian-2-yl)ethanone
CID 79965827

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid (CID 114533664) is 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid is COc1ccc(CC2(C(=O)O)CCOC2C)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The InChIKey is LPWUJAZECMTNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-9-14(13(16)17,5-6-19-9)8-10-3-4-12(18-2)11(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 114533664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).