methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate

C18H17NO4 — CID 7086124

IUPACmethyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H17NO4/c1-23-18(22)16(10-12-6-8-14(20)9-7-12)19-11-13-4-2-3-5-15(13)17(19)21/h2-9,16,20H,10-11H2,1H3/t16-/m1/s1
InChIKeyMQNQUGSOOIABBZ-MRXNPFEDSA-N
MW311.34 g/mol
LogP2.13
Rot. Bonds4

About methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate

methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 7086124) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID7086124
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H17NO4/c1-23-18(22)16(10-12-6-8-14(20)9-7-12)19-11-13-4-2-3-5-15(13)17(19)21/h2-9,16,20H,10-11H2,1H3/t16-/m1/s1
InChIKeyMQNQUGSOOIABBZ-MRXNPFEDSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate
CID 123192401
methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 1472341
methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 3440208
methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
CID 168707735
(2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 1491305
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536
(2R)-N-benzyl-N-methyl-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688497
1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690228
(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 92688547
3-(4-hydroxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanehydrazide
CID 5142925

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate (CID 7086124) is methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is MQNQUGSOOIABBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-18(22)16(10-12-6-8-14(20)9-7-12)19-11-13-4-2-3-5-15(13)17(19)21/h2-9,16,20H,10-11H2,1H3/t16-/m1/s1.
What are the key properties of methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate?
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 311.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 7086124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).