(2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid

C8H13FO3 — CID 129372190

IUPAC(2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid
SMILESO=C(O)[C@@H](F)C[C@@H]1CCCOC1
InChIInChI=1S/C8H13FO3/c9-7(8(10)11)4-6-2-1-3-12-5-6/h6-7H,1-5H2,(H,10,11)/t6-,7-/m0/s1
InChIKeyOONXELFLMMBRRC-BQBZGAKWSA-N
MW176.19 g/mol
LogP1.23
Rot. Bonds3

About (2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid

(2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid (PubChem CID 129372190) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is (2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid
PubChem CID129372190
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Name(2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid
SMILESO=C(O)[C@@H](F)C[C@@H]1CCCOC1
InChIInChI=1S/C8H13FO3/c9-7(8(10)11)4-6-2-1-3-12-5-6/h6-7H,1-5H2,(H,10,11)/t6-,7-/m0/s1
InChIKeyOONXELFLMMBRRC-BQBZGAKWSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-(oxan-3-yl)propan-1-amine
CID 105431675
3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 91598779
4-amino-5-(oxan-3-yl)pentanoic acid
CID 63741616
[(2S)-1-(methylamino)-3-(oxan-3-yl)propan-2-yl]carbamic acid
CID 67366140
[(1S)-1-cyano-2-(oxan-3-yl)ethyl]-methylcarbamic acid
CID 67079210
1-(oxan-3-yl)propan-2-amine
CID 63737520
3-(2-bromopropyl)oxane
CID 164664099
2-(aminomethyl)-3-(oxolan-3-yl)propanoic acid
CID 62314712
(2S)-2-amino-3-(oxan-3-yl)propan-1-ol;hydrochloride
CID 91928336
[(2S)-1-amino-3-(oxepan-3-yl)propan-2-yl]carbamic acid
CID 69191542
2-[carboxymethyl(oxan-3-ylmethyl)amino]acetic acid
CID 65065307
(2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid
CID 124702759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid (CID 129372190) is (2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid is O=C(O)[C@@H](F)C[C@@H]1CCCOC1.
What is the InChIKey of (2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid?
The InChIKey is OONXELFLMMBRRC-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H13FO3/c9-7(8(10)11)4-6-2-1-3-12-5-6/h6-7H,1-5H2,(H,10,11)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid?
(2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid has a molecular weight of 176.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid is sourced from PubChem (CID 129372190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).