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

C21H39NO3 — CID 18654323

IUPAChexadecyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-21(24)19-16-17-20(23)22-19/h19H,2-18H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyBJXKLGPZWDKIHU-IBGZPJMESA-N
MW353.55 g/mol
LogP5.29
Rot. Bonds16

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

hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 18654323) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID18654323
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Namehexadecyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-21(24)19-16-17-20(23)22-19/h19H,2-18H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyBJXKLGPZWDKIHU-IBGZPJMESA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
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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Frequently Asked Questions

What is the IUPAC name of hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 18654323) is hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is BJXKLGPZWDKIHU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-21(24)19-16-17-20(23)22-19/h19H,2-18H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate?
hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 5.29, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 18654323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).