tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate

C11H20N2O3 — CID 14041208

IUPACtert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate
SMILESCC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H20N2O3/c1-8(14)12-9-5-6-13(7-9)10(15)16-11(2,3)4/h9H,5-7H2,1-4H3,(H,12,14)/t9-/m0/s1
InChIKeySLFZPSKIMUPQSR-VIFPVBQESA-N
MW228.29 g/mol
LogP1.13
Rot. Bonds1

About tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate

tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate (PubChem CID 14041208) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate
PubChem CID14041208
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate
SMILESCC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H20N2O3/c1-8(14)12-9-5-6-13(7-9)10(15)16-11(2,3)4/h9H,5-7H2,1-4H3,(H,12,14)/t9-/m0/s1
InChIKeySLFZPSKIMUPQSR-VIFPVBQESA-N
XLogP1.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate (CID 14041208) is tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate is CC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate?
The InChIKey is SLFZPSKIMUPQSR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O3/c1-8(14)12-9-5-6-13(7-9)10(15)16-11(2,3)4/h9H,5-7H2,1-4H3,(H,12,14)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate?
tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-acetamidopyrrolidine-1-carboxylate is sourced from PubChem (CID 14041208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).