methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate

C12H13FO3 — CID 23656504

IUPACmethyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate
SMILESC=CC[C@](O)(C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C12H13FO3/c1-3-7-12(15,11(14)16-2)9-5-4-6-10(13)8-9/h3-6,8,15H,1,7H2,2H3/t12-/m1/s1
InChIKeyZIGQMLIWPBHOQT-GFCCVEGCSA-N
MW224.23 g/mol
LogP1.76
Rot. Bonds4

About methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate

methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate (PubChem CID 23656504) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate
PubChem CID23656504
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Namemethyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate
SMILESC=CC[C@](O)(C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C12H13FO3/c1-3-7-12(15,11(14)16-2)9-5-4-6-10(13)8-9/h3-6,8,15H,1,7H2,2H3/t12-/m1/s1
InChIKeyZIGQMLIWPBHOQT-GFCCVEGCSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenyl)pent-4-en-2-ol
CID 22086786
1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate
CID 69408770
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880
methyl 2-(3-fluorophenyl)-2-hydrazinylpropanoate
CID 146310495
methyl 2-(ethylamino)-2-(3-fluorophenyl)propanoate
CID 60788040
2-(3-fluorophenyl)pent-4-en-2-amine
CID 130059150
methyl 2-amino-3-(3-fluorophenyl)-2,3-dimethylbutanoate
CID 115043081
methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate
CID 105483806
methyl 2-amino-3-fluoro-2-(3-fluorophenyl)butanoate
CID 105486320
methyl 2-(2-bromophenyl)-2-(3-fluorophenyl)-2-hydroxyacetate
CID 171477875
3-(3-fluorophenyl)pent-1-en-3-ol
CID 114872435
methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate
CID 102590001

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate?
The IUPAC name of methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate (CID 23656504) is methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate.
What is the SMILES notation for methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate?
The canonical SMILES for methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate is C=CC[C@](O)(C(=O)OC)c1cccc(F)c1.
What is the InChIKey of methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate?
The InChIKey is ZIGQMLIWPBHOQT-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13FO3/c1-3-7-12(15,11(14)16-2)9-5-4-6-10(13)8-9/h3-6,8,15H,1,7H2,2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate?
methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate has a molecular weight of 224.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate is sourced from PubChem (CID 23656504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).