(2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid

C15H18F2O3 — CID 155666081

IUPAC(2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(C[C@H]2C[C@H](F)CC2O)c(F)c1
InChIInChI=1S/C15H18F2O3/c1-8(15(19)20)9-2-3-10(13(17)6-9)4-11-5-12(16)7-14(11)18/h2-3,6,8,11-12,14,18H,4-5,7H2,1H3,(H,19,20)/t8-,11-,12-,14?/m0/s1
InChIKeyGTVALCMHHXRDOV-GOEBLKAGSA-N
MW284.30 g/mol
LogP2.67
Rot. Bonds4

About (2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid

(2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid (PubChem CID 155666081) has the molecular formula C15H18F2O3 and a molecular weight of 284.30 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
PubChem CID155666081
Molecular FormulaC15H18F2O3
Molecular Weight284.30 g/mol
Exact Mass284.12
IUPAC Name(2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(C[C@H]2C[C@H](F)CC2O)c(F)c1
InChIInChI=1S/C15H18F2O3/c1-8(15(19)20)9-2-3-10(13(17)6-9)4-11-5-12(16)7-14(11)18/h2-3,6,8,11-12,14,18H,4-5,7H2,1H3,(H,19,20)/t8-,11-,12-,14?/m0/s1
InChIKeyGTVALCMHHXRDOV-GOEBLKAGSA-N
XLogP2.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 117421534
2-[4-[(2,4-dihydroxycyclopentyl)methyl]phenyl]propanoic acid
CID 131668289
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013566
2-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 102568503
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-[4-(2,3-dichlorophenyl)-3-fluorophenyl]propanoic acid
CID 67459388
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid
CID 174598240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid (CID 155666081) is (2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid is C[C@H](C(=O)O)c1ccc(C[C@H]2C[C@H](F)CC2O)c(F)c1.
What is the InChIKey of (2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid?
The InChIKey is GTVALCMHHXRDOV-GOEBLKAGSA-N. The full InChI is InChI=1S/C15H18F2O3/c1-8(15(19)20)9-2-3-10(13(17)6-9)4-11-5-12(16)7-14(11)18/h2-3,6,8,11-12,14,18H,4-5,7H2,1H3,(H,19,20)/t8-,11-,12-,14?/m0/s1.
What are the key properties of (2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid?
(2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid has a molecular weight of 284.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 155666081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).