ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate

C12H21NO3 — CID 70160293

IUPACethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate
SMILESCCCC1CCN(C(C)=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C12H21NO3/c1-4-6-10-7-8-13(9(3)14)11(10)12(15)16-5-2/h10-11H,4-8H2,1-3H3/t10?,11-/m0/s1
InChIKeySDTXHFKDDUKZST-DTIOYNMSSA-N
MW227.30 g/mol
LogP1.59
Rot. Bonds4

About ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate

ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate (PubChem CID 70160293) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate
PubChem CID70160293
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate
SMILESCCCC1CCN(C(C)=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C12H21NO3/c1-4-6-10-7-8-13(9(3)14)11(10)12(15)16-5-2/h10-11H,4-8H2,1-3H3/t10?,11-/m0/s1
InChIKeySDTXHFKDDUKZST-DTIOYNMSSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate (CID 70160293) is ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate is CCCC1CCN(C(C)=O)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate?
The InChIKey is SDTXHFKDDUKZST-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-6-10-7-8-13(9(3)14)11(10)12(15)16-5-2/h10-11H,4-8H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate?
ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-acetyl-3-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70160293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).