methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate

C15H18N2O3 — CID 115971462

IUPACmethyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(CC#N)c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-20-15(19)14-9-12(18)10-17(14)13(7-8-16)11-5-3-2-4-6-11/h2-6,12-14,18H,7,9-10H2,1H3
InChIKeyJGGLRIUXGRDJPP-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.25
Rot. Bonds4

About methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate

methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115971462) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115971462
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(CC#N)c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-20-15(19)14-9-12(18)10-17(14)13(7-8-16)11-5-3-2-4-6-11/h2-6,12-14,18H,7,9-10H2,1H3
InChIKeyJGGLRIUXGRDJPP-UHFFFAOYSA-N
XLogP1.25
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate (CID 115971462) is methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(CC#N)c1ccccc1.
What is the InChIKey of methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JGGLRIUXGRDJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-20-15(19)14-9-12(18)10-17(14)13(7-8-16)11-5-3-2-4-6-11/h2-6,12-14,18H,7,9-10H2,1H3.
What are the key properties of methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115971462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).