hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate

C21H39NO3 — CID 56842365

IUPAChexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCC(CC)OC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)25-21(24)19-16-17-20(23)22-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18?,19-/m0/s1
InChIKeyGYCALDUKXYELNL-GGYWPGCISA-N
MW353.55 g/mol
LogP5.29
Rot. Bonds15

About hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate

hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 56842365) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID56842365
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Namehexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCC(CC)OC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)25-21(24)19-16-17-20(23)22-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18?,19-/m0/s1
InChIKeyGYCALDUKXYELNL-GGYWPGCISA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxynonanoic acid
CID 67829942
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 22848568
tridecan-3-yl cyclopropanecarboxylate
CID 549494
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
(1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839940
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700

Frequently Asked Questions

What is the IUPAC name of hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate (CID 56842365) is hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCCCC(CC)OC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is GYCALDUKXYELNL-GGYWPGCISA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)25-21(24)19-16-17-20(23)22-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18?,19-/m0/s1.
What are the key properties of hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate?
hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 5.29, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 56842365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).