trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid

C19H22F2O5 — CID 69081714

IUPACtrans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](OC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1
InChIInChI=1S/C19H22F2O5/c20-18(21)9-8-14(11-18)19(25,13-4-2-1-3-5-13)17(24)26-15-7-6-12(10-15)16(22)23/h1-5,12,14-15,25H,6-11H2,(H,22,23)/t12-,14-,15-,19+/m1/s1
InChIKeyDJPJAMVBOYAREK-HHEAZKOWSA-N
MW368.38 g/mol
LogP3.11
Rot. Bonds5

About trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid

trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid (PubChem CID 69081714) has the molecular formula C19H22F2O5 and a molecular weight of 368.38 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
PubChem CID69081714
Molecular FormulaC19H22F2O5
Molecular Weight368.38 g/mol
Exact Mass368.14
IUPAC Nametrans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](OC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1
InChIInChI=1S/C19H22F2O5/c20-18(21)9-8-14(11-18)19(25,13-4-2-1-3-5-13)17(24)26-15-7-6-12(10-15)16(22)23/h1-5,12,14-15,25H,6-11H2,(H,22,23)/t12-,14-,15-,19+/m1/s1
InChIKeyDJPJAMVBOYAREK-HHEAZKOWSA-N
XLogP3.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 69078052
1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
CID 22594438
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594451
[(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride
CID 69080139
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003266
(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 25031749
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003265
1-(4-acetylpiperidin-1-yl)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylethanone
CID 23282926
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-(4-methylphenyl)acetic acid
CID 69075532

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid (CID 69081714) is trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](OC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1.
What is the InChIKey of trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid?
The InChIKey is DJPJAMVBOYAREK-HHEAZKOWSA-N. The full InChI is InChI=1S/C19H22F2O5/c20-18(21)9-8-14(11-18)19(25,13-4-2-1-3-5-13)17(24)26-15-7-6-12(10-15)16(22)23/h1-5,12,14-15,25H,6-11H2,(H,22,23)/t12-,14-,15-,19+/m1/s1.
What are the key properties of trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid?
trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid has a molecular weight of 368.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 69081714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).