3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid

C12H19NO4 — CID 104855679

IUPAC3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)[C@@H]2CCCO2)C1
InChIInChI=1S/C12H19NO4/c1-2-12(11(15)16)5-6-13(8-12)10(14)9-4-3-7-17-9/h9H,2-8H2,1H3,(H,15,16)/t9-,12?/m0/s1
InChIKeyGVPQTXCYPYDXPP-QHGLUPRGSA-N
MW241.29 g/mol
LogP0.88
Rot. Bonds3

About 3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 104855679) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID104855679
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)[C@@H]2CCCO2)C1
InChIInChI=1S/C12H19NO4/c1-2-12(11(15)16)5-6-13(8-12)10(14)9-4-3-7-17-9/h9H,2-8H2,1H3,(H,15,16)/t9-,12?/m0/s1
InChIKeyGVPQTXCYPYDXPP-QHGLUPRGSA-N
XLogP0.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 104855679) is 3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)[C@@H]2CCCO2)C1.
What is the InChIKey of 3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GVPQTXCYPYDXPP-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-12(11(15)16)5-6-13(8-12)10(14)9-4-3-7-17-9/h9H,2-8H2,1H3,(H,15,16)/t9-,12?/m0/s1.
What are the key properties of 3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104855679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).