propyl (2S)-5-oxopyrrolidine-2-carboxylate

C8H13NO3 — CID 22840775

IUPACpropyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C8H13NO3/c1-2-5-12-8(11)6-3-4-7(10)9-6/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyBGXWNKLNZHEEMA-LURJTMIESA-N
MW171.20 g/mol
LogP0.22
Rot. Bonds3

About propyl (2S)-5-oxopyrrolidine-2-carboxylate

propyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 22840775) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is propyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID22840775
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namepropyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C8H13NO3/c1-2-5-12-8(11)6-3-4-7(10)9-6/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyBGXWNKLNZHEEMA-LURJTMIESA-N
XLogP0.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of propyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 22840775) is propyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for propyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for propyl (2S)-5-oxopyrrolidine-2-carboxylate is CCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of propyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is BGXWNKLNZHEEMA-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-5-12-8(11)6-3-4-7(10)9-6/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1.
What are the key properties of propyl (2S)-5-oxopyrrolidine-2-carboxylate?
propyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 22840775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).