(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide

C13H15BrF2O3 — CID 69081566

IUPAC(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
SMILESBr.O=C(O)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIInChI=1S/C13H14F2O3.BrH/c14-12(15)7-6-10(8-12)13(18,11(16)17)9-4-2-1-3-5-9;/h1-5,10,18H,6-8H2,(H,16,17);1H/t10-,13+;/m1./s1
InChIKeyCCKXMXNPSNECGI-HTKOBJQYSA-N
MW337.16 g/mol
LogP2.97
Rot. Bonds3

About (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide

(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide (PubChem CID 69081566) has the molecular formula C13H15BrF2O3 and a molecular weight of 337.16 g/mol. Its IUPAC name is (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide.

Molecular Properties

Compound Name(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
PubChem CID69081566
Molecular FormulaC13H15BrF2O3
Molecular Weight337.16 g/mol
Exact Mass336.02
IUPAC Name(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
SMILESBr.O=C(O)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIInChI=1S/C13H14F2O3.BrH/c14-12(15)7-6-10(8-12)13(18,11(16)17)9-4-2-1-3-5-9;/h1-5,10,18H,6-8H2,(H,16,17);1H/t10-,13+;/m1./s1
InChIKeyCCKXMXNPSNECGI-HTKOBJQYSA-N
XLogP2.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-(4-methylphenyl)acetic acid
CID 69075532
1-(4-acetylpiperidin-1-yl)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylethanone
CID 23282926
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
CID 69081714
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
(2R)-1-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone;hydrochloride
CID 70262560
(2R)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
CID 10089233
(2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone
CID 54416153
2-[3-[3-(aminomethylideneamino)cyclobutyl]phenyl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetic acid
CID 91492507
(2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate
CID 152760791
[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 69078052
(2R)-N-(1-benzylpiperidin-4-yl)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
CID 102016686

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide?
The IUPAC name of (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide (CID 69081566) is (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide.
What is the SMILES notation for (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide?
The canonical SMILES for (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide is Br.O=C(O)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1.
What is the InChIKey of (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide?
The InChIKey is CCKXMXNPSNECGI-HTKOBJQYSA-N. The full InChI is InChI=1S/C13H14F2O3.BrH/c14-12(15)7-6-10(8-12)13(18,11(16)17)9-4-2-1-3-5-9;/h1-5,10,18H,6-8H2,(H,16,17);1H/t10-,13+;/m1./s1.
What are the key properties of (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide?
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide has a molecular weight of 337.16 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide is sourced from PubChem (CID 69081566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).