rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate

C10H20N2O3 — CID 16227912

IUPACtert-butyl (3S,4S)-3-amino-4-methoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)OC)N
InChIInChI=1S/C10H20N2O3/c1-10(2,3)15-9(13)12-5-7(11)8(6-12)14-4/h7-8H,5-6,11H2,1-4H3/t7-,8-/m0/s1
InChIKeySTYSIWNZDIJKGC-YUMQZZPRSA-N
MW216.28 g/mol
LogP-0.10
Rot. Bonds3

About rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate

rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate (PubChem CID 16227912) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namerel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate
PubChem CID16227912
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Nametert-butyl (3S,4S)-3-amino-4-methoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)OC)N
InChIInChI=1S/C10H20N2O3/c1-10(2,3)15-9(13)12-5-7(11)8(6-12)14-4/h7-8H,5-6,11H2,1-4H3/t7-,8-/m0/s1
InChIKeySTYSIWNZDIJKGC-YUMQZZPRSA-N
XLogP-0.10
TPSA64.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity237

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate?
The IUPAC name of rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate (CID 16227912) is tert-butyl (3S,4S)-3-amino-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate?
The canonical SMILES for rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate is CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)OC)N.
What is the InChIKey of rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate?
The InChIKey is STYSIWNZDIJKGC-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-10(2,3)15-9(13)12-5-7(11)8(6-12)14-4/h7-8H,5-6,11H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate?
rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate has a molecular weight of 216.28 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate is sourced from PubChem (CID 16227912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).