[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate

C12H15FO3 — CID 54464410

IUPAC[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
SMILESCC[C@H](C)COC(=O)c1ccc(O)c(F)c1
InChIInChI=1S/C12H15FO3/c1-3-8(2)7-16-12(15)9-4-5-11(14)10(13)6-9/h4-6,8,14H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyXDVUJRBVWZBSAZ-QMMMGPOBSA-N
MW226.25 g/mol
LogP2.73
Rot. Bonds4

About [(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate

[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate (PubChem CID 54464410) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
PubChem CID54464410
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
SMILESCC[C@H](C)COC(=O)c1ccc(O)c(F)c1
InChIInChI=1S/C12H15FO3/c1-3-8(2)7-16-12(15)9-4-5-11(14)10(13)6-9/h4-6,8,14H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyXDVUJRBVWZBSAZ-QMMMGPOBSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate
CID 70358639
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate
CID 170080398
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
2-methylbutyl 4-iodobenzoate
CID 71343005
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424
2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate
CID 176756039
2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid
CID 87698623
lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139451
2-chloro-1-(3-fluoro-4-hydroxyphenyl)propan-1-one
CID 45080970
2-methylbutyl 5-amino-2,4-difluorobenzoate
CID 55036956

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate?
The IUPAC name of [(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate (CID 54464410) is [(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate is CC[C@H](C)COC(=O)c1ccc(O)c(F)c1.
What is the InChIKey of [(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate?
The InChIKey is XDVUJRBVWZBSAZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FO3/c1-3-8(2)7-16-12(15)9-4-5-11(14)10(13)6-9/h4-6,8,14H,3,7H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate?
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate has a molecular weight of 226.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate is sourced from PubChem (CID 54464410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).