ethyl (2S)-1-acetylpyrrolidine-2-carboxylate

C9H15NO3 — CID 969011

IUPACethyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C9H15NO3/c1-3-13-9(12)8-5-4-6-10(8)7(2)11/h8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyJAYYFYOXZUMYNH-QMMMGPOBSA-N
MW185.22 g/mol
LogP0.56
Rot. Bonds2

About ethyl (2S)-1-acetylpyrrolidine-2-carboxylate

ethyl (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 969011) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (2S)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-acetylpyrrolidine-2-carboxylate
PubChem CID969011
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C9H15NO3/c1-3-13-9(12)8-5-4-6-10(8)7(2)11/h8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyJAYYFYOXZUMYNH-QMMMGPOBSA-N
XLogP0.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-acetylpyrrolidine-2-carboxylate (CID 969011) is ethyl (2S)-1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-acetylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(C)=O.
What is the InChIKey of ethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The InChIKey is JAYYFYOXZUMYNH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-13-9(12)8-5-4-6-10(8)7(2)11/h8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
ethyl (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 969011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).