tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate

C26H30FNO3 — CID 123251785

IUPACtert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)C(c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C1CCCC1
InChIInChI=1S/C26H30FNO3/c1-26(2,3)31-25(30)23(18-7-4-5-8-18)19-13-11-17(12-14-19)15-28-16-21-20(24(28)29)9-6-10-22(21)27/h6,9-14,16,18,23,29H,4-5,7-8,15H2,1-3H3
InChIKeyBMOKOBZCMPDNDD-UHFFFAOYSA-N
MW423.53 g/mol
LogP6.15
Rot. Bonds5

About tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate

tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate (PubChem CID 123251785) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate
PubChem CID123251785
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Nametert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)C(c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C1CCCC1
InChIInChI=1S/C26H30FNO3/c1-26(2,3)31-25(30)23(18-7-4-5-8-18)19-13-11-17(12-14-19)15-28-16-21-20(24(28)29)9-6-10-22(21)27/h6,9-14,16,18,23,29H,4-5,7-8,15H2,1-3H3
InChIKeyBMOKOBZCMPDNDD-UHFFFAOYSA-N
XLogP6.15
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate with MolForge

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Related Compounds

6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
CID 90705871
2-[[4-(Trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90773222
2-[3-(2,4-Difluorophenyl)propyl]isoindol-1-ol
CID 90794714
2-Benzyl-6-fluoroisoindol-1-ol
CID 90795823
2-(Cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
CID 90838048
5-Fluoro-7-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90878820
5-Fluoro-7-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90893129
2-[(4-Fluorophenyl)methyl]isoindol-1-ol
CID 90979896
2-(Cyclopropylmethyl)-5-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
CID 90989628
2-[3-(3-Fluorophenyl)propyl]isoindol-1-ol
CID 91098205
2-[(4-Ethylphenyl)methyl]-5-fluoro-7-methylisoindol-1-ol
CID 91125397
2-[3-(2-Fluorophenyl)propyl]isoindol-1-ol
CID 91248377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate (CID 123251785) is tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate is CC(C)(C)OC(=O)C(c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C1CCCC1.
What is the InChIKey of tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate?
The InChIKey is BMOKOBZCMPDNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-26(2,3)31-25(30)23(18-7-4-5-8-18)19-13-11-17(12-14-19)15-28-16-21-20(24(28)29)9-6-10-22(21)27/h6,9-14,16,18,23,29H,4-5,7-8,15H2,1-3H3.
What are the key properties of tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate?
tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate has a molecular weight of 423.53 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate is sourced from PubChem (CID 123251785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).