[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C21H29N3O6 — CID 55943710

IUPAC[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCC(=O)N1CCNC1=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O6/c25-15-6-16(18(27)30-11-17(26)23-2-1-22-20(23)29)24(10-15)19(28)21-7-12-3-13(8-21)5-14(4-12)9-21/h12-16,25H,1-11H2,(H,22,29)/t12?,13?,14?,15?,16-,21?/m0/s1
InChIKeyXICLWQBCRYQGCJ-REFHBHISSA-N
MW419.48 g/mol
LogP0.26
Rot. Bonds4

About [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55943710) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55943710
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCC(=O)N1CCNC1=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O6/c25-15-6-16(18(27)30-11-17(26)23-2-1-22-20(23)29)24(10-15)19(28)21-7-12-3-13(8-21)5-14(4-12)9-21/h12-16,25H,1-11H2,(H,22,29)/t12?,13?,14?,15?,16-,21?/m0/s1
InChIKeyXICLWQBCRYQGCJ-REFHBHISSA-N
XLogP0.26
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55943710) is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is O=C(OCC(=O)N1CCNC1=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is XICLWQBCRYQGCJ-REFHBHISSA-N. The full InChI is InChI=1S/C21H29N3O6/c25-15-6-16(18(27)30-11-17(26)23-2-1-22-20(23)29)24(10-15)19(28)21-7-12-3-13(8-21)5-14(4-12)9-21/h12-16,25H,1-11H2,(H,22,29)/t12?,13?,14?,15?,16-,21?/m0/s1.
What are the key properties of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55943710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).