tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate

C12H22N2O3 — CID 58649105

IUPACtert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate
SMILESCC(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O3/c1-9(15)13(5)10-6-7-14(8-10)11(16)17-12(2,3)4/h10H,6-8H2,1-5H3/t10-/m1/s1
InChIKeySGHHXGXBMAHFEY-SNVBAGLBSA-N
MW242.32 g/mol
LogP1.47
Rot. Bonds1

About tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate (PubChem CID 58649105) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate
PubChem CID58649105
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate
SMILESCC(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O3/c1-9(15)13(5)10-6-7-14(8-10)11(16)17-12(2,3)4/h10H,6-8H2,1-5H3/t10-/m1/s1
InChIKeySGHHXGXBMAHFEY-SNVBAGLBSA-N
XLogP1.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate (CID 58649105) is tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate is CC(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is SGHHXGXBMAHFEY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(15)13(5)10-6-7-14(8-10)11(16)17-12(2,3)4/h10H,6-8H2,1-5H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[acetyl(methyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58649105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).