tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate

C12H20N2O3 — CID 125129469

IUPACtert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](C#N)(CCO)C1
InChIInChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-14)5-7-15/h15H,4-7,9H2,1-3H3/t12-/m1/s1
InChIKeyNBHNUADPEMTSIS-GFCCVEGCSA-N
MW240.30 g/mol
LogP1.52
Rot. Bonds2

About tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 125129469) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID125129469
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](C#N)(CCO)C1
InChIInChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-14)5-7-15/h15H,4-7,9H2,1-3H3/t12-/m1/s1
InChIKeyNBHNUADPEMTSIS-GFCCVEGCSA-N
XLogP1.52
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate (CID 125129469) is tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](C#N)(CCO)C1.
What is the InChIKey of tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is NBHNUADPEMTSIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-14)5-7-15/h15H,4-7,9H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 125129469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).