tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate

C12H18N2O4 — CID 158405533

IUPACtert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)C[C@H]1C(=O)CO
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(17)14-6-8(5-13)4-9(14)10(16)7-15/h8-9,15H,4,6-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyXMIGPUGPVPZPDG-GKAPJAKFSA-N
MW254.29 g/mol
LogP0.70
Rot. Bonds2

About tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate (PubChem CID 158405533) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate
PubChem CID158405533
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nametert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)C[C@H]1C(=O)CO
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(17)14-6-8(5-13)4-9(14)10(16)7-15/h8-9,15H,4,6-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyXMIGPUGPVPZPDG-GKAPJAKFSA-N
XLogP0.70
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate (CID 158405533) is tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)C[C@H]1C(=O)CO.
What is the InChIKey of tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate?
The InChIKey is XMIGPUGPVPZPDG-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)18-11(17)14-6-8(5-13)4-9(14)10(16)7-15/h8-9,15H,4,6-7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158405533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).