(1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate

C9H13NO4 — CID 4074032

IUPAC(1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate
SMILESCC(=O)OCC1CCC(=O)N1C(C)=O
InChIInChI=1S/C9H13NO4/c1-6(11)10-8(3-4-9(10)13)5-14-7(2)12/h8H,3-5H2,1-2H3
InChIKeyKVECWXYLPNBJOG-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.09
Rot. Bonds2

About (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate

(1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate (PubChem CID 4074032) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate.

Molecular Properties

Compound Name(1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate
PubChem CID4074032
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate
SMILESCC(=O)OCC1CCC(=O)N1C(C)=O
InChIInChI=1S/C9H13NO4/c1-6(11)10-8(3-4-9(10)13)5-14-7(2)12/h8H,3-5H2,1-2H3
InChIKeyKVECWXYLPNBJOG-UHFFFAOYSA-N
XLogP0.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate?
The IUPAC name of (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate (CID 4074032) is (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate.
What is the SMILES notation for (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate?
The canonical SMILES for (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate is CC(=O)OCC1CCC(=O)N1C(C)=O.
What is the InChIKey of (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate?
The InChIKey is KVECWXYLPNBJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(11)10-8(3-4-9(10)13)5-14-7(2)12/h8H,3-5H2,1-2H3.
What are the key properties of (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate?
(1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate has a molecular weight of 199.21 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate is sourced from PubChem (CID 4074032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).