(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid

C11H11FO4 — CID 96723137

IUPAC(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
SMILESO=C(O)C[C@@H](Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C11H11FO4/c12-9-3-1-2-7(5-9)4-8(11(15)16)6-10(13)14/h1-3,5,8H,4,6H2,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyPQBSCTXIZWETJS-MRVPVSSYSA-N
MW226.20 g/mol
LogP1.54
Rot. Bonds5

About (2R)-2-[(3-fluorophenyl)methyl]butanedioic acid

(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid (PubChem CID 96723137) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is (2R)-2-[(3-fluorophenyl)methyl]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
PubChem CID96723137
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
SMILESO=C(O)C[C@@H](Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C11H11FO4/c12-9-3-1-2-7(5-9)4-8(11(15)16)6-10(13)14/h1-3,5,8H,4,6H2,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyPQBSCTXIZWETJS-MRVPVSSYSA-N
XLogP1.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
CID 79418723
2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576
2-[(3-fluorophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422053
3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid
CID 155217766
2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid
CID 60793636
2-benzylbutanedioic acid;ethanol
CID 174894815
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid
CID 112641477
2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490337
5-ethoxy-2-[(3-fluorophenyl)methyl]-4-hydroxypentanoic acid
CID 79418064

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-fluorophenyl)methyl]butanedioic acid?
The IUPAC name of (2R)-2-[(3-fluorophenyl)methyl]butanedioic acid (CID 96723137) is (2R)-2-[(3-fluorophenyl)methyl]butanedioic acid.
What is the SMILES notation for (2R)-2-[(3-fluorophenyl)methyl]butanedioic acid?
The canonical SMILES for (2R)-2-[(3-fluorophenyl)methyl]butanedioic acid is O=C(O)C[C@@H](Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-fluorophenyl)methyl]butanedioic acid?
The InChIKey is PQBSCTXIZWETJS-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11FO4/c12-9-3-1-2-7(5-9)4-8(11(15)16)6-10(13)14/h1-3,5,8H,4,6H2,(H,13,14)(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-[(3-fluorophenyl)methyl]butanedioic acid?
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid has a molecular weight of 226.20 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-fluorophenyl)methyl]butanedioic acid is sourced from PubChem (CID 96723137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).