3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid

C19H33NO4 — CID 11371200

IUPAC3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid
SMILESCCCCCCCCCCC(=O)C(=O)N1CCC[C@H]1CCC(=O)O
InChIInChI=1S/C19H33NO4/c1-2-3-4-5-6-7-8-9-12-17(21)19(24)20-15-10-11-16(20)13-14-18(22)23/h16H,2-15H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeySEECFKZJPSRJCQ-INIZCTEOSA-N
MW339.48 g/mol
LogP3.94
Rot. Bonds13

About 3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid

3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid (PubChem CID 11371200) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid
PubChem CID11371200
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid
SMILESCCCCCCCCCCC(=O)C(=O)N1CCC[C@H]1CCC(=O)O
InChIInChI=1S/C19H33NO4/c1-2-3-4-5-6-7-8-9-12-17(21)19(24)20-15-10-11-16(20)13-14-18(22)23/h16H,2-15H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeySEECFKZJPSRJCQ-INIZCTEOSA-N
XLogP3.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid (CID 11371200) is 3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid is CCCCCCCCCCC(=O)C(=O)N1CCC[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid?
The InChIKey is SEECFKZJPSRJCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H33NO4/c1-2-3-4-5-6-7-8-9-12-17(21)19(24)20-15-10-11-16(20)13-14-18(22)23/h16H,2-15H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid?
3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid has a molecular weight of 339.48 g/mol, XLogP of 3.94, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(2-oxododecanoyl)pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 11371200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).