benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate

C23H25NO5 — CID 10763243

IUPACbenzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate
SMILESCC(C)(O)CCC[C@@H](C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H25NO5/c1-23(2,28)14-8-13-19(22(27)29-15-16-9-4-3-5-10-16)24-20(25)17-11-6-7-12-18(17)21(24)26/h3-7,9-12,19,28H,8,13-15H2,1-2H3/t19-/m0/s1
InChIKeyRRXBGCWNKZXWNP-IBGZPJMESA-N
MW395.46 g/mol
LogP3.34
Rot. Bonds8

About benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate

benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate (PubChem CID 10763243) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate
PubChem CID10763243
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namebenzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate
SMILESCC(C)(O)CCC[C@@H](C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H25NO5/c1-23(2,28)14-8-13-19(22(27)29-15-16-9-4-3-5-10-16)24-20(25)17-11-6-7-12-18(17)21(24)26/h3-7,9-12,19,28H,8,13-15H2,1-2H3/t19-/m0/s1
InChIKeyRRXBGCWNKZXWNP-IBGZPJMESA-N
XLogP3.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.34
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

benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate
CID 11101593
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 175852678
[3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2398481
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41250486
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate
CID 58232891
benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate
CID 54125717
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate?
The IUPAC name of benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate (CID 10763243) is benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate.
What is the SMILES notation for benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate?
The canonical SMILES for benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate is CC(C)(O)CCC[C@@H](C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate?
The InChIKey is RRXBGCWNKZXWNP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25NO5/c1-23(2,28)14-8-13-19(22(27)29-15-16-9-4-3-5-10-16)24-20(25)17-11-6-7-12-18(17)21(24)26/h3-7,9-12,19,28H,8,13-15H2,1-2H3/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate?
benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate has a molecular weight of 395.46 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate is sourced from PubChem (CID 10763243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).