2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid

C22H41NO3 — CID 19895327

IUPAC2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid
SMILESCCCCCCCCCCCCCCC(C)C1CCN(CC(=O)O)C1=O
InChIInChI=1S/C22H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)20-16-17-23(22(20)26)18-21(24)25/h19-20H,3-18H2,1-2H3,(H,24,25)
InChIKeyXOIPXMOHMBDKRX-UHFFFAOYSA-N
MW367.57 g/mol
LogP5.65
Rot. Bonds16

About 2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid

2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid (PubChem CID 19895327) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is 2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid
PubChem CID19895327
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid
SMILESCCCCCCCCCCCCCCC(C)C1CCN(CC(=O)O)C1=O
InChIInChI=1S/C22H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)20-16-17-23(22(20)26)18-21(24)25/h19-20H,3-18H2,1-2H3,(H,24,25)
InChIKeyXOIPXMOHMBDKRX-UHFFFAOYSA-N
XLogP5.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[Cycloheptanecarbonyl(ethyl)amino]acetic acid
CID 62585418
2-[2-[Carboxymethyl(7-methyloctanoyl)amino]ethyl-(7-methyloctanoyl)amino]acetic acid
CID 19347828
2-(3-Hexan-2-yl-2-oxoazepan-1-yl)acetic acid
CID 19895317
2-(3-Octan-2-yl-2-oxoazepan-1-yl)acetic acid
CID 19895318
2-(3-Dodecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid
CID 19895319
2-(3-Dodecan-2-yl-2-oxoazepan-1-yl)acetic acid
CID 19895320
2-(3-Decan-2-yl-2-oxoazepan-1-yl)acetic acid
CID 19895321
2-(3-Dodecan-2-yl-2-oxopiperidin-1-yl)acetic acid
CID 19895322
2-(3-Heptan-2-yl-2-oxoazepan-1-yl)acetic acid
CID 19895323
2-(3-Decan-2-yl-2-oxopyrrolidin-1-yl)acetic acid
CID 19895324
2-(2-Oxo-3-tetradecan-2-ylpyrrolidin-1-yl)acetic acid
CID 19895325
2-(3-Nonan-2-yl-2-oxopyrrolidin-1-yl)acetic acid
CID 19895326

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid?
The IUPAC name of 2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid (CID 19895327) is 2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid?
The canonical SMILES for 2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid is CCCCCCCCCCCCCCC(C)C1CCN(CC(=O)O)C1=O.
What is the InChIKey of 2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid?
The InChIKey is XOIPXMOHMBDKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)20-16-17-23(22(20)26)18-21(24)25/h19-20H,3-18H2,1-2H3,(H,24,25).
What are the key properties of 2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid?
2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid has a molecular weight of 367.57 g/mol, XLogP of 5.65, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 19895327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).