methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate

C15H17NO6 — CID 10425311

IUPACmethyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate
SMILESCOC(=O)[C@@H](CN1C(=O)c2cccc(OC)c2C1=O)[C@@H](C)O
InChIInChI=1S/C15H17NO6/c1-8(17)10(15(20)22-3)7-16-13(18)9-5-4-6-11(21-2)12(9)14(16)19/h4-6,8,10,17H,7H2,1-3H3/t8-,10+/m1/s1
InChIKeyVFIUUWNZYUXOBU-SCZZXKLOSA-N
MW307.30 g/mol
LogP0.46
Rot. Bonds5

About methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate

methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate (PubChem CID 10425311) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate
PubChem CID10425311
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate
SMILESCOC(=O)[C@@H](CN1C(=O)c2cccc(OC)c2C1=O)[C@@H](C)O
InChIInChI=1S/C15H17NO6/c1-8(17)10(15(20)22-3)7-16-13(18)9-5-4-6-11(21-2)12(9)14(16)19/h4-6,8,10,17H,7H2,1-3H3/t8-,10+/m1/s1
InChIKeyVFIUUWNZYUXOBU-SCZZXKLOSA-N
XLogP0.46
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 10040144
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 81091183
2-[2-hydroxy-3-(2-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 10359060
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
(4-methoxy-1,3-dioxoisoindol-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54288270
2-(2-aminopropyl)-4-bromoisoindole-1,3-dione
CID 117031727
3-hydroxy-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110581599
methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate
CID 167019726
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate
CID 42638687

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate (CID 10425311) is methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate is COC(=O)[C@@H](CN1C(=O)c2cccc(OC)c2C1=O)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate?
The InChIKey is VFIUUWNZYUXOBU-SCZZXKLOSA-N. The full InChI is InChI=1S/C15H17NO6/c1-8(17)10(15(20)22-3)7-16-13(18)9-5-4-6-11(21-2)12(9)14(16)19/h4-6,8,10,17H,7H2,1-3H3/t8-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate?
methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate has a molecular weight of 307.30 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate is sourced from PubChem (CID 10425311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).