(3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one

C17H23NO2 — CID 162415191

IUPAC(3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one
SMILESCON1C(=O)c2ccccc2[C@@]1(CCC(C)C)C1CC1
InChIInChI=1S/C17H23NO2/c1-12(2)10-11-17(13-8-9-13)15-7-5-4-6-14(15)16(19)18(17)20-3/h4-7,12-13H,8-11H2,1-3H3/t17-/m1/s1
InChIKeyNBXOMBWMXWZVQR-QGZVFWFLSA-N
MW273.38 g/mol
LogP3.75
Rot. Bonds5

About (3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one

(3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one (PubChem CID 162415191) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one
PubChem CID162415191
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one
SMILESCON1C(=O)c2ccccc2[C@@]1(CCC(C)C)C1CC1
InChIInChI=1S/C17H23NO2/c1-12(2)10-11-17(13-8-9-13)15-7-5-4-6-14(15)16(19)18(17)20-3/h4-7,12-13H,8-11H2,1-3H3/t17-/m1/s1
InChIKeyNBXOMBWMXWZVQR-QGZVFWFLSA-N
XLogP3.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2'-methoxyspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 122403145
(4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
CID 91281159
2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione
CID 69275897
2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one
CID 151606550
(4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid
CID 68871004
3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one
CID 132523299
4-amino-1,5-dicyclopropyl-5-(3-methylbutyl)imidazol-2-one
CID 114276158
3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one
CID 175790598
(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28648875
(1S,9bR)-9b-hydroxy-1-(2-oxopropyl)-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-5-one
CID 102597734
3-(3-methylbutyl)-3H-2-benzofuran-1-one
CID 18348252
2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione
CID 21460532

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one?
The IUPAC name of (3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one (CID 162415191) is (3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one.
What is the SMILES notation for (3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one?
The canonical SMILES for (3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one is CON1C(=O)c2ccccc2[C@@]1(CCC(C)C)C1CC1.
What is the InChIKey of (3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one?
The InChIKey is NBXOMBWMXWZVQR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(2)10-11-17(13-8-9-13)15-7-5-4-6-14(15)16(19)18(17)20-3/h4-7,12-13H,8-11H2,1-3H3/t17-/m1/s1.
What are the key properties of (3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one?
(3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one is sourced from PubChem (CID 162415191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).