sodium (2S)-1-decanoylpyrrolidine-2-carboxylate

C15H26NNaO3 — CID 76967600

IUPACsodium (2S)-1-decanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C15H27NO3.Na/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10-13(16)15(18)19;/h13H,2-12H2,1H3,(H,18,19);/q;+1/p-1/t13-;/m0./s1
InChIKeyWIIHABBZEOWWOS-ZOWNYOTGSA-M
MW291.37 g/mol
LogP-1.13
Rot. Bonds9

About sodium (2S)-1-decanoylpyrrolidine-2-carboxylate

sodium (2S)-1-decanoylpyrrolidine-2-carboxylate (PubChem CID 76967600) has the molecular formula C15H26NNaO3 and a molecular weight of 291.37 g/mol. Its IUPAC name is sodium (2S)-1-decanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namesodium (2S)-1-decanoylpyrrolidine-2-carboxylate
PubChem CID76967600
Molecular FormulaC15H26NNaO3
Molecular Weight291.37 g/mol
Exact Mass291.18
IUPAC Namesodium (2S)-1-decanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C15H27NO3.Na/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10-13(16)15(18)19;/h13H,2-12H2,1H3,(H,18,19);/q;+1/p-1/t13-;/m0./s1
InChIKeyWIIHABBZEOWWOS-ZOWNYOTGSA-M
XLogP-1.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lauroyl Proline
CID 10108670
Sodium Palmitoyl Proline
CID 45789919
Palmitoyl Proline
CID 15384561
Tumonoic Acid D
CID 25111481
Stearoyl proline
CID 15221000
Capryloyl proline
CID 18632639
epi-Tumonoic acid D
CID 102411340
sodium (2R)-1-(2-methylbutanoyl)pyrrolidine-2-carboxylate
CID 44321715
(2S)-1-(2-oxohexadecanoyl)pyrrolidine-2-carboxylic acid
CID 127025404
(2R)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 155802095
1-Dodecanoylpyrrolidine-2-carboxylic acid
CID 93887
1-Stearoylpyrrolidine-2-carboxylic acid
CID 118334

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-1-decanoylpyrrolidine-2-carboxylate?
The IUPAC name of sodium (2S)-1-decanoylpyrrolidine-2-carboxylate (CID 76967600) is sodium (2S)-1-decanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for sodium (2S)-1-decanoylpyrrolidine-2-carboxylate?
The canonical SMILES for sodium (2S)-1-decanoylpyrrolidine-2-carboxylate is CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-1-decanoylpyrrolidine-2-carboxylate?
The InChIKey is WIIHABBZEOWWOS-ZOWNYOTGSA-M. The full InChI is InChI=1S/C15H27NO3.Na/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10-13(16)15(18)19;/h13H,2-12H2,1H3,(H,18,19);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of sodium (2S)-1-decanoylpyrrolidine-2-carboxylate?
sodium (2S)-1-decanoylpyrrolidine-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of -1.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-1-decanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 76967600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).