(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C20H19NO8 — CID 122592307

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCOC(=O)ON3C(=O)CCC3=O)ccc2c1
InChIInChI=1S/C20H19NO8/c1-12(13-3-4-15-10-16(26-2)6-5-14(15)9-13)19(24)27-11-28-20(25)29-21-17(22)7-8-18(21)23/h3-6,9-10,12H,7-8,11H2,1-2H3/t12-/m0/s1
InChIKeyLGEFBZGYEWWDPO-LBPRGKRZSA-N
MW401.37 g/mol
LogP2.67
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 122592307) has the molecular formula C20H19NO8 and a molecular weight of 401.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID122592307
Molecular FormulaC20H19NO8
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCOC(=O)ON3C(=O)CCC3=O)ccc2c1
InChIInChI=1S/C20H19NO8/c1-12(13-3-4-15-10-16(26-2)6-5-14(15)9-13)19(24)27-11-28-20(25)29-21-17(22)7-8-18(21)23/h3-6,9-10,12H,7-8,11H2,1-2H3/t12-/m0/s1
InChIKeyLGEFBZGYEWWDPO-LBPRGKRZSA-N
XLogP2.67
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-2-(6-ethylnaphthalen-2-yl)propanoate
CID 155282634
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
1-hydroxypyrrolidine-2,5-dione;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 131744188
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952106
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
prop-2-ynyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 500306
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethylphosphonic acid
CID 10031094
[(2S)-pentan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 18638382

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 122592307) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCOC(=O)ON3C(=O)CCC3=O)ccc2c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is LGEFBZGYEWWDPO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19NO8/c1-12(13-3-4-15-10-16(26-2)6-5-14(15)9-13)19(24)27-11-28-20(25)29-21-17(22)7-8-18(21)23/h3-6,9-10,12H,7-8,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 401.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 122592307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).