4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

C17H23F2NO3 — CID 22594500

IUPAC4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
SMILESNCCCCOC(=O)C(O)(c1ccccc1)C1CCC(F)(F)C1
InChIInChI=1S/C17H23F2NO3/c18-16(19)9-8-14(12-16)17(22,13-6-2-1-3-7-13)15(21)23-11-5-4-10-20/h1-3,6-7,14,22H,4-5,8-12,20H2
InChIKeyVYAJBFURWYCSEE-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.59
Rot. Bonds7

About 4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (PubChem CID 22594500) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is 4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
PubChem CID22594500
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
SMILESNCCCCOC(=O)C(O)(c1ccccc1)C1CCC(F)(F)C1
InChIInChI=1S/C17H23F2NO3/c18-16(19)9-8-14(12-16)17(22,13-6-2-1-3-7-13)15(21)23-11-5-4-10-20/h1-3,6-7,14,22H,4-5,8-12,20H2
InChIKeyVYAJBFURWYCSEE-UHFFFAOYSA-N
XLogP2.59
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003266
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003265
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 69049500
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 25031749
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 57463267
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463266
2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
CID 22594576
2-[3-[(4-fluorophenyl)methyl]-2-propan-2-yl-2H-imidazol-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 142696329

Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The IUPAC name of 4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (CID 22594500) is 4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for 4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is NCCCCOC(=O)C(O)(c1ccccc1)C1CCC(F)(F)C1.
What is the InChIKey of 4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The InChIKey is VYAJBFURWYCSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3/c18-16(19)9-8-14(12-16)17(22,13-6-2-1-3-7-13)15(21)23-11-5-4-10-20/h1-3,6-7,14,22H,4-5,8-12,20H2.
What are the key properties of 4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate has a molecular weight of 327.37 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 22594500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).