sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate

C23H42NNaO3 — CID 23662612

IUPACsodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCCN1CC(C(=O)[O-])CC1=O.[Na+]
InChIInChI=1S/C23H43NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25;/h21H,2-20H2,1H3,(H,26,27);/q;+1/p-1
InChIKeyXGBGMIKUOCPNFA-UHFFFAOYSA-M
MW403.58 g/mol
LogP1.85
Rot. Bonds18

About sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate

sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 23662612) has the molecular formula C23H42NNaO3 and a molecular weight of 403.58 g/mol. Its IUPAC name is sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namesodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
PubChem CID23662612
Molecular FormulaC23H42NNaO3
Molecular Weight403.58 g/mol
Exact Mass403.31
IUPAC Namesodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCCN1CC(C(=O)[O-])CC1=O.[Na+]
InChIInChI=1S/C23H43NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25;/h21H,2-20H2,1H3,(H,26,27);/q;+1/p-1
InChIKeyXGBGMIKUOCPNFA-UHFFFAOYSA-M
XLogP1.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 51.85
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

sodium 1-butyl-5-oxopyrrolidine-3-carboxylate
CID 23662544
(3S)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 7711163
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 6366428
1-heptyl-5-oxopyrrolidine-3-carbohydrazide
CID 54792515
(3S)-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 7045753
octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
N,1-didodecyl-5-oxopyrrolidine-3-carboxamide
CID 66680655
propan-2-yl 1-decyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-nonyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 5-oxo-1-undecylpyrrolidine-3-carboxylate
CID 160622792
(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 7061674
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422

Frequently Asked Questions

What is the IUPAC name of sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate (CID 23662612) is sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCCCCCCCCCCCN1CC(C(=O)[O-])CC1=O.[Na+].
What is the InChIKey of sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XGBGMIKUOCPNFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H43NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25;/h21H,2-20H2,1H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate?
sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 403.58 g/mol, XLogP of 1.85, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23662612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).