[(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate

C9H11NO6 — CID 87110275

IUPAC[(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate
SMILESO=C(O)ON1C(=O)C[C@@H](C2CCOC2)C1=O
InChIInChI=1S/C9H11NO6/c11-7-3-6(5-1-2-15-4-5)8(12)10(7)16-9(13)14/h5-6H,1-4H2,(H,13,14)/t5?,6-/m0/s1
InChIKeyYYVKPZLXMGHPAP-GDVGLLTNSA-N
MW229.19 g/mol
LogP0.01
Rot. Bonds2

About [(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate

[(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate (PubChem CID 87110275) has the molecular formula C9H11NO6 and a molecular weight of 229.19 g/mol. Its IUPAC name is [(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate
PubChem CID87110275
Molecular FormulaC9H11NO6
Molecular Weight229.19 g/mol
Exact Mass229.06
IUPAC Name[(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate
SMILESO=C(O)ON1C(=O)C[C@@H](C2CCOC2)C1=O
InChIInChI=1S/C9H11NO6/c11-7-3-6(5-1-2-15-4-5)8(12)10(7)16-9(13)14/h5-6H,1-4H2,(H,13,14)/t5?,6-/m0/s1
InChIKeyYYVKPZLXMGHPAP-GDVGLLTNSA-N
XLogP0.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate?
The IUPAC name of [(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate (CID 87110275) is [(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate.
What is the SMILES notation for [(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate?
The canonical SMILES for [(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate is O=C(O)ON1C(=O)C[C@@H](C2CCOC2)C1=O.
What is the InChIKey of [(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate?
The InChIKey is YYVKPZLXMGHPAP-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H11NO6/c11-7-3-6(5-1-2-15-4-5)8(12)10(7)16-9(13)14/h5-6H,1-4H2,(H,13,14)/t5?,6-/m0/s1.
What are the key properties of [(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate?
[(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate has a molecular weight of 229.19 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate is sourced from PubChem (CID 87110275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).