sodium 1-butyl-5-oxopyrrolidine-3-carboxylate

C9H14NNaO3 — CID 23662544

IUPACsodium 1-butyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCN1CC(C(=O)[O-])CC1=O.[Na+]
InChIInChI=1S/C9H15NO3.Na/c1-2-3-4-10-6-7(9(12)13)5-8(10)11;/h7H,2-6H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyPIHMVPGVJKLVOI-UHFFFAOYSA-M
MW207.20 g/mol
LogP-3.61
Rot. Bonds4

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

sodium 1-butyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 23662544) has the molecular formula C9H14NNaO3 and a molecular weight of 207.20 g/mol. Its IUPAC name is sodium 1-butyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namesodium 1-butyl-5-oxopyrrolidine-3-carboxylate
PubChem CID23662544
Molecular FormulaC9H14NNaO3
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Namesodium 1-butyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCN1CC(C(=O)[O-])CC1=O.[Na+]
InChIInChI=1S/C9H15NO3.Na/c1-2-3-4-10-6-7(9(12)13)5-8(10)11;/h7H,2-6H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyPIHMVPGVJKLVOI-UHFFFAOYSA-M
XLogP-3.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 5-3.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 7711163
sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
CID 23662612
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
(3S)-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 7045753
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 7061674
N,1-dibutyl-5-oxopyrrolidine-3-carboxamide
CID 17082476
1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 6366428
(4R)-1-butyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9398589
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
1-heptyl-5-oxopyrrolidine-3-carbohydrazide
CID 54792515

Frequently Asked Questions

What is the IUPAC name of sodium 1-butyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of sodium 1-butyl-5-oxopyrrolidine-3-carboxylate (CID 23662544) is sodium 1-butyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for sodium 1-butyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for sodium 1-butyl-5-oxopyrrolidine-3-carboxylate is CCCCN1CC(C(=O)[O-])CC1=O.[Na+].
What is the InChIKey of sodium 1-butyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PIHMVPGVJKLVOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO3.Na/c1-2-3-4-10-6-7(9(12)13)5-8(10)11;/h7H,2-6H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 1-butyl-5-oxopyrrolidine-3-carboxylate?
sodium 1-butyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 207.20 g/mol, XLogP of -3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-butyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23662544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).