diethyl (2S)-2-pyrrolidin-1-ylbutanedioate

C12H21NO4 — CID 7060753

IUPACdiethyl (2S)-2-pyrrolidin-1-ylbutanedioate
SMILESCCOC(=O)C[C@@H](C(=O)OCC)N1CCCC1
InChIInChI=1S/C12H21NO4/c1-3-16-11(14)9-10(12(15)17-4-2)13-7-5-6-8-13/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyGZJNUNZSNOWIMV-JTQLQIEISA-N
MW243.30 g/mol
LogP0.97
Rot. Bonds6

About diethyl (2S)-2-pyrrolidin-1-ylbutanedioate

diethyl (2S)-2-pyrrolidin-1-ylbutanedioate (PubChem CID 7060753) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is diethyl (2S)-2-pyrrolidin-1-ylbutanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-pyrrolidin-1-ylbutanedioate
PubChem CID7060753
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namediethyl (2S)-2-pyrrolidin-1-ylbutanedioate
SMILESCCOC(=O)C[C@@H](C(=O)OCC)N1CCCC1
InChIInChI=1S/C12H21NO4/c1-3-16-11(14)9-10(12(15)17-4-2)13-7-5-6-8-13/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyGZJNUNZSNOWIMV-JTQLQIEISA-N
XLogP0.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl (2S)-2-pyrrolidin-1-ylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-pyrrolidin-1-ylbutanedioate?
The IUPAC name of diethyl (2S)-2-pyrrolidin-1-ylbutanedioate (CID 7060753) is diethyl (2S)-2-pyrrolidin-1-ylbutanedioate.
What is the SMILES notation for diethyl (2S)-2-pyrrolidin-1-ylbutanedioate?
The canonical SMILES for diethyl (2S)-2-pyrrolidin-1-ylbutanedioate is CCOC(=O)C[C@@H](C(=O)OCC)N1CCCC1.
What is the InChIKey of diethyl (2S)-2-pyrrolidin-1-ylbutanedioate?
The InChIKey is GZJNUNZSNOWIMV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-16-11(14)9-10(12(15)17-4-2)13-7-5-6-8-13/h10H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of diethyl (2S)-2-pyrrolidin-1-ylbutanedioate?
diethyl (2S)-2-pyrrolidin-1-ylbutanedioate has a molecular weight of 243.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-pyrrolidin-1-ylbutanedioate is sourced from PubChem (CID 7060753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).