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

C14H19NO2 — CID 28648875

IUPAC(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
SMILESCO[C@@H]1c2ccccc2C(=O)N1CCC(C)C
InChIInChI=1S/C14H19NO2/c1-10(2)8-9-15-13(16)11-6-4-5-7-12(11)14(15)17-3/h4-7,10,14H,8-9H2,1-3H3/t14-/m1/s1
InChIKeyVPTINPVSCPBKPX-CQSZACIVSA-N
MW233.31 g/mol
LogP2.83
Rot. Bonds4

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

(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one (PubChem CID 28648875) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
PubChem CID28648875
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
SMILESCO[C@@H]1c2ccccc2C(=O)N1CCC(C)C
InChIInChI=1S/C14H19NO2/c1-10(2)8-9-15-13(16)11-6-4-5-7-12(11)14(15)17-3/h4-7,10,14H,8-9H2,1-3H3/t14-/m1/s1
InChIKeyVPTINPVSCPBKPX-CQSZACIVSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
CID 41121391
3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10818793
(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28659876
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 28685732
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68775114
3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one
CID 135011203
3-methoxy-2-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-3H-isoindol-1-one
CID 142506951
(3R)-3-methoxy-2-[[(2S)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 41121461
(3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one
CID 41190560
3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one
CID 53301684

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one?
The IUPAC name of (3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one (CID 28648875) is (3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one is CO[C@@H]1c2ccccc2C(=O)N1CCC(C)C.
What is the InChIKey of (3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one?
The InChIKey is VPTINPVSCPBKPX-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(2)8-9-15-13(16)11-6-4-5-7-12(11)14(15)17-3/h4-7,10,14H,8-9H2,1-3H3/t14-/m1/s1.
What are the key properties of (3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one?
(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one is sourced from PubChem (CID 28648875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).