(2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid

C21H39NO3 — CID 15384561

IUPAC(2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-18-15-16-19(22)21(24)25/h19H,2-18H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyXOAIXMQPJQVGRV-IBGZPJMESA-N
MW353.55 g/mol
LogP5.54
Rot. Bonds15

About (2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid

(2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid (PubChem CID 15384561) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is (2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid
PubChem CID15384561
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name(2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-18-15-16-19(22)21(24)25/h19H,2-18H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyXOAIXMQPJQVGRV-IBGZPJMESA-N
XLogP5.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid (CID 15384561) is (2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid?
The InChIKey is XOAIXMQPJQVGRV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-18-15-16-19(22)21(24)25/h19H,2-18H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid?
(2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid has a molecular weight of 353.55 g/mol, XLogP of 5.54, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-hexadecanoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15384561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).