methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate

C20H24N2O6 — CID 146254122

IUPACmethyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(O)N1C(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O6/c1-28-20(27)15-10-11-17(24)22(15)16(23)9-3-2-6-12-21-18(25)13-7-4-5-8-14(13)19(21)26/h4-5,7-8,15,17,24H,2-3,6,9-12H2,1H3/t15-,17?/m0/s1
InChIKeyHMVQSIOQXFCMNS-MYJWUSKBSA-N
MW388.42 g/mol
LogP1.33
Rot. Bonds7

About methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate

methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate (PubChem CID 146254122) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate
PubChem CID146254122
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namemethyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(O)N1C(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O6/c1-28-20(27)15-10-11-17(24)22(15)16(23)9-3-2-6-12-21-18(25)13-7-4-5-8-14(13)19(21)26/h4-5,7-8,15,17,24H,2-3,6,9-12H2,1H3/t15-,17?/m0/s1
InChIKeyHMVQSIOQXFCMNS-MYJWUSKBSA-N
XLogP1.33
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[11-(3-methoxypyrrolidin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 108754184
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997
methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate
CID 156850093
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[11-[hydroxy(dimethoxy)silyl]undecyl]isoindole-1,3-dione
CID 58517396
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate (CID 146254122) is methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(O)N1C(=O)CCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate?
The InChIKey is HMVQSIOQXFCMNS-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-28-20(27)15-10-11-17(24)22(15)16(23)9-3-2-6-12-21-18(25)13-7-4-5-8-14(13)19(21)26/h4-5,7-8,15,17,24H,2-3,6,9-12H2,1H3/t15-,17?/m0/s1.
What are the key properties of methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate?
methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 146254122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).