[(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate

C8H10N2O3 — CID 86316975

IUPAC[(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)N(CC#N)C1
InChIInChI=1S/C8H10N2O3/c1-6(11)13-7-4-8(12)10(5-7)3-2-9/h7H,3-5H2,1H3/t7-/m1/s1
InChIKeyMRLJFEYJWZJMIJ-SSDOTTSWSA-N
MW182.18 g/mol
LogP-0.33
Rot. Bonds2

About [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate

[(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate (PubChem CID 86316975) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate
PubChem CID86316975
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name[(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)N(CC#N)C1
InChIInChI=1S/C8H10N2O3/c1-6(11)13-7-4-8(12)10(5-7)3-2-9/h7H,3-5H2,1H3/t7-/m1/s1
InChIKeyMRLJFEYJWZJMIJ-SSDOTTSWSA-N
XLogP-0.33
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4R)-4-acetyloxy-2-oxopyrrolidin-1-yl]acetate
CID 10965896
2-(4-ethyl-2-oxopyrrolidin-1-yl)acetonitrile
CID 115825255
[(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate
CID 11727731
(1-ethyl-3,4-dihydro-2H-quinolin-3-yl) acetate
CID 174458357
[5-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
CID 67821380
2-(4-hydroperoxy-2-oxopyrrolidin-1-yl)acetamide
CID 118704578
[1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate
CID 174696652
2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile
CID 87596541
3-acetyloxyazetidine-1-carboxylic acid
CID 66685797
(3R)-1-butyl-N,N-bis(2-cyanoethyl)-5-oxopyrrolidine-3-carboxamide
CID 9399767
[(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate
CID 132917047
methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate (CID 86316975) is [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1CC(=O)N(CC#N)C1.
What is the InChIKey of [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is MRLJFEYJWZJMIJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-6(11)13-7-4-8(12)10(5-7)3-2-9/h7H,3-5H2,1H3/t7-/m1/s1.
What are the key properties of [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate?
[(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 182.18 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 86316975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).