ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate

C15H17NO5 — CID 11779023

IUPACethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
SMILESCCOC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)[C@@H](C)O
InChIInChI=1S/C15H17NO5/c1-3-21-15(20)12(9(2)17)8-16-13(18)10-6-4-5-7-11(10)14(16)19/h4-7,9,12,17H,3,8H2,1-2H3/t9-,12+/m1/s1
InChIKeyPPBQLYVXXQDRTO-SKDRFNHKSA-N
MW291.30 g/mol
LogP0.84
Rot. Bonds5

About ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate

ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate (PubChem CID 11779023) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
PubChem CID11779023
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Nameethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
SMILESCCOC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)[C@@H](C)O
InChIInChI=1S/C15H17NO5/c1-3-21-15(20)12(9(2)17)8-16-13(18)10-6-4-5-7-11(10)14(16)19/h4-7,9,12,17H,3,8H2,1-2H3/t9-,12+/m1/s1
InChIKeyPPBQLYVXXQDRTO-SKDRFNHKSA-N
XLogP0.84
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 10040144
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate
CID 10425311
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
[(2R)-1-(1,3-dioxoisoindol-2-yl)pentan-2-yl]carbamic acid
CID 150921209
benzyl-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 175156671
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate?
The IUPAC name of ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate (CID 11779023) is ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate?
The canonical SMILES for ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate is CCOC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)[C@@H](C)O.
What is the InChIKey of ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate?
The InChIKey is PPBQLYVXXQDRTO-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H17NO5/c1-3-21-15(20)12(9(2)17)8-16-13(18)10-6-4-5-7-11(10)14(16)19/h4-7,9,12,17H,3,8H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate?
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate has a molecular weight of 291.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate is sourced from PubChem (CID 11779023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).