2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid

C20H27NO2 — CID 67655522

IUPAC2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid
SMILESCC(C)(C)C1C2=CCCC(C(=O)O)C2CN1Cc1ccccc1
InChIInChI=1S/C20H27NO2/c1-20(2,3)18-15-10-7-11-16(19(22)23)17(15)13-21(18)12-14-8-5-4-6-9-14/h4-6,8-10,16-18H,7,11-13H2,1-3H3,(H,22,23)
InChIKeyINJVSFHQNZHWMT-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.95
Rot. Bonds3

About 2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid

2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid (PubChem CID 67655522) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid
PubChem CID67655522
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid
SMILESCC(C)(C)C1C2=CCCC(C(=O)O)C2CN1Cc1ccccc1
InChIInChI=1S/C20H27NO2/c1-20(2,3)18-15-10-7-11-16(19(22)23)17(15)13-21(18)12-14-8-5-4-6-9-14/h4-6,8-10,16-18H,7,11-13H2,1-3H3,(H,22,23)
InChIKeyINJVSFHQNZHWMT-UHFFFAOYSA-N
XLogP3.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 24964696
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219
rac-(3R,4R)-1,4-dibenzylpyrrolidine-3-carboxylic acid
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CID 46839566
rac-(2R,3S)-1-methyl-2-phenylpyrrolidine-3-carboxylic acid hydrochloride
CID 121553791
Methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate
CID 15212609
(s)-N-(4-t-butylbenzyl)proline
CID 12042963
2-(1-Ethylpyrrolidin-3-yl)-2,2-diphenylacetic acid
CID 67475637
1-Benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 12922301
Methyl 2-(4-fluoro-3-methylphenyl)-4-(pyrrolidin-1-yl)-6,6-dimethylcyclohex-2-en-1-carboxylate
CID 15056965
1-Benzyl-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16244040

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid?
The IUPAC name of 2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid (CID 67655522) is 2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid?
The canonical SMILES for 2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid is CC(C)(C)C1C2=CCCC(C(=O)O)C2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid?
The InChIKey is INJVSFHQNZHWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-20(2,3)18-15-10-7-11-16(19(22)23)17(15)13-21(18)12-14-8-5-4-6-9-14/h4-6,8-10,16-18H,7,11-13H2,1-3H3,(H,22,23).
What are the key properties of 2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid?
2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid has a molecular weight of 313.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid is sourced from PubChem (CID 67655522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).