2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate

C11H18NO4- — CID 163793566

IUPAC2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate
SMILESCC(=O)[C@@H]1C(OC(C)(C)[O-])CCN1C(C)=O
InChIInChI=1S/C11H18NO4/c1-7(13)10-9(16-11(3,4)15)5-6-12(10)8(2)14/h9-10H,5-6H2,1-4H3/q-1/t9?,10-/m1/s1
InChIKeyMYWPCTVEWXBJOL-QVDQXJPCSA-N
MW228.27 g/mol
LogP-0.32
Rot. Bonds3

About 2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate

2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate (PubChem CID 163793566) has the molecular formula C11H18NO4- and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate.

Molecular Properties

Compound Name2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate
PubChem CID163793566
Molecular FormulaC11H18NO4-
Molecular Weight228.27 g/mol
Exact Mass228.12
IUPAC Name2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate
SMILESCC(=O)[C@@H]1C(OC(C)(C)[O-])CCN1C(C)=O
InChIInChI=1S/C11H18NO4/c1-7(13)10-9(16-11(3,4)15)5-6-12(10)8(2)14/h9-10H,5-6H2,1-4H3/q-1/t9?,10-/m1/s1
InChIKeyMYWPCTVEWXBJOL-QVDQXJPCSA-N
XLogP-0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate?
The IUPAC name of 2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate (CID 163793566) is 2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate.
What is the SMILES notation for 2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate?
The canonical SMILES for 2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate is CC(=O)[C@@H]1C(OC(C)(C)[O-])CCN1C(C)=O.
What is the InChIKey of 2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate?
The InChIKey is MYWPCTVEWXBJOL-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H18NO4/c1-7(13)10-9(16-11(3,4)15)5-6-12(10)8(2)14/h9-10H,5-6H2,1-4H3/q-1/t9?,10-/m1/s1.
What are the key properties of 2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate?
2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate has a molecular weight of 228.27 g/mol, XLogP of -0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1,2-diacetylpyrrolidin-3-yl]oxypropan-2-olate is sourced from PubChem (CID 163793566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).