[(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate

C13H13NO6 — CID 87469940

IUPAC[(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate
SMILESCC(c1ccccc1)[C@@H]1CC(=O)[N+](O)(OC(=O)[O-])C1=O
InChIInChI=1S/C13H13NO6/c1-8(9-5-3-2-4-6-9)10-7-11(15)14(19,12(10)16)20-13(17)18/h2-6,8,10,19H,7H2,1H3/t8?,10-,14?/m0/s1
InChIKeyUYVXDHNVBKRZQQ-CFEOFWIRSA-N
MW279.25 g/mol
LogP0.34
Rot. Bonds3

About [(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate

[(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate (PubChem CID 87469940) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is [(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate.

Molecular Properties

Compound Name[(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate
PubChem CID87469940
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name[(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate
SMILESCC(c1ccccc1)[C@@H]1CC(=O)[N+](O)(OC(=O)[O-])C1=O
InChIInChI=1S/C13H13NO6/c1-8(9-5-3-2-4-6-9)10-7-11(15)14(19,12(10)16)20-13(17)18/h2-6,8,10,19H,7H2,1H3/t8?,10-,14?/m0/s1
InChIKeyUYVXDHNVBKRZQQ-CFEOFWIRSA-N
XLogP0.34
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate?
The IUPAC name of [(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate (CID 87469940) is [(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate.
What is the SMILES notation for [(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate?
The canonical SMILES for [(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate is CC(c1ccccc1)[C@@H]1CC(=O)[N+](O)(OC(=O)[O-])C1=O.
What is the InChIKey of [(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate?
The InChIKey is UYVXDHNVBKRZQQ-CFEOFWIRSA-N. The full InChI is InChI=1S/C13H13NO6/c1-8(9-5-3-2-4-6-9)10-7-11(15)14(19,12(10)16)20-13(17)18/h2-6,8,10,19H,7H2,1H3/t8?,10-,14?/m0/s1.
What are the key properties of [(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate?
[(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate has a molecular weight of 279.25 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-hydroxy-2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-ium-1-yl] carbonate is sourced from PubChem (CID 87469940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).