dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate

C16H19NO5 — CID 10590674

IUPACdimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate
SMILESCOC(=O)CC[C@](C)(C(=O)OC)N1Cc2ccccc2C1=O
InChIInChI=1S/C16H19NO5/c1-16(15(20)22-3,9-8-13(18)21-2)17-10-11-6-4-5-7-12(11)14(17)19/h4-7H,8-10H2,1-3H3/t16-/m1/s1
InChIKeyHHXIVHICUTVMTA-MRXNPFEDSA-N
MW305.33 g/mol
LogP1.53
Rot. Bonds5

About dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate

dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate (PubChem CID 10590674) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate
PubChem CID10590674
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namedimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate
SMILESCOC(=O)CC[C@](C)(C(=O)OC)N1Cc2ccccc2C1=O
InChIInChI=1S/C16H19NO5/c1-16(15(20)22-3,9-8-13(18)21-2)17-10-11-6-4-5-7-12(11)14(17)19/h4-7H,8-10H2,1-3H3/t16-/m1/s1
InChIKeyHHXIVHICUTVMTA-MRXNPFEDSA-N
XLogP1.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate
CID 67336546
2-(2-methylpentan-2-yl)-3H-isoindol-1-one
CID 142695069
methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate
CID 75500939
2-(2-phenylpropan-2-yl)-3H-isoindol-1-one
CID 11172771
2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3H-isoindol-1-one
CID 159104675
(2S)-2-hydroxy-N,2-dimethyl-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 100629638
2-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 23591920
methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
CID 46113477
propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 119036422
3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride
CID 70554924
2-methyl-2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]propanoic acid
CID 119187853
N-methyl-3-oxo-1H-isoindole-2-carboxamide
CID 90890545

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate?
The IUPAC name of dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate (CID 10590674) is dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate?
The canonical SMILES for dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate is COC(=O)CC[C@](C)(C(=O)OC)N1Cc2ccccc2C1=O.
What is the InChIKey of dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate?
The InChIKey is HHXIVHICUTVMTA-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(15(20)22-3,9-8-13(18)21-2)17-10-11-6-4-5-7-12(11)14(17)19/h4-7H,8-10H2,1-3H3/t16-/m1/s1.
What are the key properties of dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate?
dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate has a molecular weight of 305.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate is sourced from PubChem (CID 10590674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).