methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate

C14H14FNO5 — CID 10040144

IUPACmethyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@H](CN1C(=O)c2cccc(F)c2C1=O)[C@@H](C)O
InChIInChI=1S/C14H14FNO5/c1-7(17)9(14(20)21-2)6-16-12(18)8-4-3-5-10(15)11(8)13(16)19/h3-5,7,9,17H,6H2,1-2H3/t7-,9-/m1/s1
InChIKeyLTGZVWQGWXPXHC-VXNVDRBHSA-N
MW295.27 g/mol
LogP0.59
Rot. Bonds4

About methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate

methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate (PubChem CID 10040144) has the molecular formula C14H14FNO5 and a molecular weight of 295.27 g/mol. Its IUPAC name is methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
PubChem CID10040144
Molecular FormulaC14H14FNO5
Molecular Weight295.27 g/mol
Exact Mass295.09
IUPAC Namemethyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@H](CN1C(=O)c2cccc(F)c2C1=O)[C@@H](C)O
InChIInChI=1S/C14H14FNO5/c1-7(17)9(14(20)21-2)6-16-12(18)8-4-3-5-10(15)11(8)13(16)19/h3-5,7,9,17H,6H2,1-2H3/t7-,9-/m1/s1
InChIKeyLTGZVWQGWXPXHC-VXNVDRBHSA-N
XLogP0.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate with MolForge

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Related Compounds

methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate
CID 10425311
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 130161137
2-ethyl-N-[2-(4-fluoro-1,3-dioxoisoindol-2-yl)ethyl]butanamide
CID 113082330
N-butyl-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201607
2-(4-fluoro-1,3-dioxoisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 113201773
methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 81091183
N-(4-chloro-2-methylphenyl)-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201722
N-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201726
3-(4-fluoro-1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 113202740
N-(2-chloro-4,6-dimethylphenyl)-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201725
(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 2400973

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate?
The IUPAC name of methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate (CID 10040144) is methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate?
The canonical SMILES for methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate is COC(=O)[C@H](CN1C(=O)c2cccc(F)c2C1=O)[C@@H](C)O.
What is the InChIKey of methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate?
The InChIKey is LTGZVWQGWXPXHC-VXNVDRBHSA-N. The full InChI is InChI=1S/C14H14FNO5/c1-7(17)9(14(20)21-2)6-16-12(18)8-4-3-5-10(15)11(8)13(16)19/h3-5,7,9,17H,6H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate?
methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate has a molecular weight of 295.27 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate is sourced from PubChem (CID 10040144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).