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

C12H20N2O3 — CID 15117249

IUPACtert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14-7-9(6-13)5-10(14)8-16-4/h9-10H,5,7-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyIAMHBYJCUZOYSI-ZJUUUORDSA-N
MW240.30 g/mol
LogP1.78
Rot. Bonds2

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

tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 15117249) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID15117249
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14-7-9(6-13)5-10(14)8-16-4/h9-10H,5,7-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyIAMHBYJCUZOYSI-ZJUUUORDSA-N
XLogP1.78
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 15117249) is tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is IAMHBYJCUZOYSI-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14-7-9(6-13)5-10(14)8-16-4/h9-10H,5,7-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15117249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).