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

C17H31NO3 — CID 10108670

IUPAC(2S)-1-dodecanoylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-13-16(19)18-14-11-12-15(18)17(20)21/h15H,2-14H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyAJWFQCNUNFFTHX-HNNXBMFYSA-N
MW297.44 g/mol
LogP3.98
Rot. Bonds11

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

(2S)-1-dodecanoylpyrrolidine-2-carboxylic acid (PubChem CID 10108670) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (2S)-1-dodecanoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-dodecanoylpyrrolidine-2-carboxylic acid
PubChem CID10108670
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(2S)-1-dodecanoylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-13-16(19)18-14-11-12-15(18)17(20)21/h15H,2-14H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyAJWFQCNUNFFTHX-HNNXBMFYSA-N
XLogP3.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.98
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-dodecanoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-dodecanoylpyrrolidine-2-carboxylic acid (CID 10108670) is (2S)-1-dodecanoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-dodecanoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-dodecanoylpyrrolidine-2-carboxylic acid is CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-dodecanoylpyrrolidine-2-carboxylic acid?
The InChIKey is AJWFQCNUNFFTHX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-13-16(19)18-14-11-12-15(18)17(20)21/h15H,2-14H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-1-dodecanoylpyrrolidine-2-carboxylic acid?
(2S)-1-dodecanoylpyrrolidine-2-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-dodecanoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10108670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).