cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate

C15H21FO3 — CID 142337689

IUPACcyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate
SMILESC1CC1.COC(=O)C(C)(F)Cc1cccc(CO)c1
InChIInChI=1S/C12H15FO3.C3H6/c1-12(13,11(15)16-2)7-9-4-3-5-10(6-9)8-14;1-2-3-1/h3-6,14H,7-8H2,1-2H3;1-3H2
InChIKeyNQNPWZHUXHCFPT-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.79
Rot. Bonds4

About cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate

cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate (PubChem CID 142337689) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namecyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate
PubChem CID142337689
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Namecyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate
SMILESC1CC1.COC(=O)C(C)(F)Cc1cccc(CO)c1
InChIInChI=1S/C12H15FO3.C3H6/c1-12(13,11(15)16-2)7-9-4-3-5-10(6-9)8-14;1-2-3-1/h3-6,14H,7-8H2,1-2H3;1-3H2
InChIKeyNQNPWZHUXHCFPT-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2,2-dimethylpropyl)phenyl]methanol
CID 23381572
methyl 3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 67520417
2-amino-3,3,3-trifluoro-N-[[3-(hydroxymethyl)phenyl]methyl]-2-methylpropanamide
CID 107218398
methyl 2-(cyclopropylamino)-3-(3-fluorophenyl)-2-methylpropanoate
CID 114832026
2-[3-(hydroxymethyl)phenyl]acetohydrazide
CID 153495753
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
N-[[3-(hydroxymethyl)phenyl]methyl]-3,5-dimethylbenzamide
CID 63311041
N-[[3-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 63310818
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate
CID 67076719
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411

Frequently Asked Questions

What is the IUPAC name of cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate?
The IUPAC name of cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate (CID 142337689) is cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate?
The canonical SMILES for cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate is C1CC1.COC(=O)C(C)(F)Cc1cccc(CO)c1.
What is the InChIKey of cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate?
The InChIKey is NQNPWZHUXHCFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3.C3H6/c1-12(13,11(15)16-2)7-9-4-3-5-10(6-9)8-14;1-2-3-1/h3-6,14H,7-8H2,1-2H3;1-3H2.
What are the key properties of cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate?
cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate has a molecular weight of 268.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 142337689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).