2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid

C14H21NO3 — CID 120976907

IUPAC2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CC2CCCCC2C1
InChIInChI=1S/C14H21NO3/c16-13(11-5-6-12(11)14(17)18)15-7-9-3-1-2-4-10(9)8-15/h9-12H,1-8H2,(H,17,18)
InChIKeyJKJUOBVWSJFWPO-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.75
Rot. Bonds2

About 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid

2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 120976907) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID120976907
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CC2CCCCC2C1
InChIInChI=1S/C14H21NO3/c16-13(11-5-6-12(11)14(17)18)15-7-9-3-1-2-4-10(9)8-15/h9-12H,1-8H2,(H,17,18)
InChIKeyJKJUOBVWSJFWPO-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carboxylic acid
CID 103979074
trans-(1S,2S)-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124723311
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
2-(3,4-dimethylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978927
2-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 16786759
2-(4-sulfamoylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 61041905
2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 60953415
cis-(1S,2R)-2-(1-oxo-1,4-thiazinane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 94243487
3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrole-2-carboxylic acid
CID 140973095
(3-cyclopropylazetidin-1-yl)-[(1R,2R)-2-methylcyclopropyl]methanone
CID 130654803
cis-(1R,2S)-2-(piperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 42427085
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid (CID 120976907) is 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)N1CC2CCCCC2C1.
What is the InChIKey of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is JKJUOBVWSJFWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-13(11-5-6-12(11)14(17)18)15-7-9-3-1-2-4-10(9)8-15/h9-12H,1-8H2,(H,17,18).
What are the key properties of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid?
2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).