(2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride

C13H15ClF2O4 — CID 69093033

IUPAC(2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride
SMILESCl.O=C(O)[C@](O)(c1ccccc1)[C@@H]1CC(O)C(F)(F)C1
InChIInChI=1S/C13H14F2O4.ClH/c14-12(15)7-9(6-10(12)16)13(19,11(17)18)8-4-2-1-3-5-8;/h1-5,9-10,16,19H,6-7H2,(H,17,18);1H/t9-,10?,13+;/m1./s1
InChIKeyXCBMYMNZIVLWNC-OHOUNCDSSA-N
MW308.71 g/mol
LogP1.79
Rot. Bonds3

About (2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride

(2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride (PubChem CID 69093033) has the molecular formula C13H15ClF2O4 and a molecular weight of 308.71 g/mol. Its IUPAC name is (2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride
PubChem CID69093033
Molecular FormulaC13H15ClF2O4
Molecular Weight308.71 g/mol
Exact Mass308.06
IUPAC Name(2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride
SMILESCl.O=C(O)[C@](O)(c1ccccc1)[C@@H]1CC(O)C(F)(F)C1
InChIInChI=1S/C13H14F2O4.ClH/c14-12(15)7-9(6-10(12)16)13(19,11(17)18)8-4-2-1-3-5-8;/h1-5,9-10,16,19H,6-7H2,(H,17,18);1H/t9-,10?,13+;/m1./s1
InChIKeyXCBMYMNZIVLWNC-OHOUNCDSSA-N
XLogP1.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride?
The IUPAC name of (2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride (CID 69093033) is (2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride.
What is the SMILES notation for (2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride?
The canonical SMILES for (2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride is Cl.O=C(O)[C@](O)(c1ccccc1)[C@@H]1CC(O)C(F)(F)C1.
What is the InChIKey of (2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride?
The InChIKey is XCBMYMNZIVLWNC-OHOUNCDSSA-N. The full InChI is InChI=1S/C13H14F2O4.ClH/c14-12(15)7-9(6-10(12)16)13(19,11(17)18)8-4-2-1-3-5-8;/h1-5,9-10,16,19H,6-7H2,(H,17,18);1H/t9-,10?,13+;/m1./s1.
What are the key properties of (2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride?
(2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride has a molecular weight of 308.71 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-3,3-difluoro-4-hydroxycyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrochloride is sourced from PubChem (CID 69093033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).