tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate

C11H19NO3 — CID 54182549

IUPACtert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8(13)12-7-5-6-9(12)10(14)15-11(2,3)4/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyPCVKITRELSOPKO-VIFPVBQESA-N
MW213.28 g/mol
LogP1.34
Rot. Bonds1

About tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 54182549) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate
PubChem CID54182549
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8(13)12-7-5-6-9(12)10(14)15-11(2,3)4/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyPCVKITRELSOPKO-VIFPVBQESA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate (CID 54182549) is tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate is CC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The InChIKey is PCVKITRELSOPKO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(13)12-7-5-6-9(12)10(14)15-11(2,3)4/h9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 54182549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).