2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid

C17H22FNO3 — CID 166267361

IUPAC2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid
SMILESCc1cc(F)ccc1C(C(=O)O)N1C[C@H]2C[C@@H](O)CC[C@H]2C1
InChIInChI=1S/C17H22FNO3/c1-10-6-13(18)3-5-15(10)16(17(21)22)19-8-11-2-4-14(20)7-12(11)9-19/h3,5-6,11-12,14,16,20H,2,4,7-9H2,1H3,(H,21,22)/t11-,12+,14-,16?/m0/s1
InChIKeyDZNYHLVMQKIFJY-YBSKRZRRSA-N
MW307.37 g/mol
LogP2.35
Rot. Bonds3

About 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid

2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid (PubChem CID 166267361) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid
PubChem CID166267361
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid
SMILESCc1cc(F)ccc1C(C(=O)O)N1C[C@H]2C[C@@H](O)CC[C@H]2C1
InChIInChI=1S/C17H22FNO3/c1-10-6-13(18)3-5-15(10)16(17(21)22)19-8-11-2-4-14(20)7-12(11)9-19/h3,5-6,11-12,14,16,20H,2,4,7-9H2,1H3,(H,21,22)/t11-,12+,14-,16?/m0/s1
InChIKeyDZNYHLVMQKIFJY-YBSKRZRRSA-N
XLogP2.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)acetic acid
CID 84747087
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 84747093
3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid
CID 68594176
2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid
CID 166325156
2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid
CID 72934013
2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 167862488
2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 55038391
(2R)-2-(2,3-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135183
2-(2,4-dimethylphenyl)-2-piperazin-1-ylacetic acid
CID 54890187
2-chloro-N-cyclopropyl-2-(4-fluoro-2-methylphenyl)acetamide
CID 62224965
2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid
CID 155956084

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid?
The IUPAC name of 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid (CID 166267361) is 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid.
What is the SMILES notation for 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid?
The canonical SMILES for 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid is Cc1cc(F)ccc1C(C(=O)O)N1C[C@H]2C[C@@H](O)CC[C@H]2C1.
What is the InChIKey of 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid?
The InChIKey is DZNYHLVMQKIFJY-YBSKRZRRSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-10-6-13(18)3-5-15(10)16(17(21)22)19-8-11-2-4-14(20)7-12(11)9-19/h3,5-6,11-12,14,16,20H,2,4,7-9H2,1H3,(H,21,22)/t11-,12+,14-,16?/m0/s1.
What are the key properties of 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid?
2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid has a molecular weight of 307.37 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid is sourced from PubChem (CID 166267361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).