1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid

C18H23NO3 — CID 117485619

IUPAC1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)N1Cc2ccc(C3(C(=O)O)CCCCC3)cc2C1=O
InChIInChI=1S/C18H23NO3/c1-12(2)19-11-13-6-7-14(10-15(13)16(19)20)18(17(21)22)8-4-3-5-9-18/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,21,22)
InChIKeyKVRLABHASXIQND-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.34
Rot. Bonds3

About 1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid

1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 117485619) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid
PubChem CID117485619
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)N1Cc2ccc(C3(C(=O)O)CCCCC3)cc2C1=O
InChIInChI=1S/C18H23NO3/c1-12(2)19-11-13-6-7-14(10-15(13)16(19)20)18(17(21)22)8-4-3-5-9-18/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,21,22)
InChIKeyKVRLABHASXIQND-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117047079
6-ethyl-2-propan-2-yl-3H-isoindol-1-one
CID 71066779
1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)cyclohexane-1-carboxylic acid
CID 117435901
6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117338410
2-propan-2-yl-1H-benzo[f]isoindol-3-one
CID 12844980
1-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]cyclobutane-1-carboxylic acid
CID 117487167
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
1-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)cyclohexane-1-carboxylic acid
CID 117466068
1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid
CID 117463774
1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid
CID 117443077
1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)cyclobutane-1-carboxylic acid
CID 117401868
1-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid (CID 117485619) is 1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid is CC(C)N1Cc2ccc(C3(C(=O)O)CCCCC3)cc2C1=O.
What is the InChIKey of 1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is KVRLABHASXIQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12(2)19-11-13-6-7-14(10-15(13)16(19)20)18(17(21)22)8-4-3-5-9-18/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,21,22).
What are the key properties of 1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid?
1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117485619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).