(3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid

C18H30N3O4+ — CID 57291209

IUPAC(3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCC(O)C[N+]1(C(=O)O)C[C@H](Cc2cncn2C)[C@@H](CC)C1=O
InChIInChI=1S/C18H29N3O4/c1-4-6-7-15(22)11-21(18(24)25)10-13(16(5-2)17(21)23)8-14-9-19-12-20(14)3/h9,12-13,15-16,22H,4-8,10-11H2,1-3H3/p+1/t13-,15?,16+,21?/m0/s1
InChIKeyCIYSRCKZQJZUQT-CQMIHTFFSA-O
MW352.46 g/mol
LogP2.19
Rot. Bonds8

About (3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid

(3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57291209) has the molecular formula C18H30N3O4+ and a molecular weight of 352.46 g/mol. Its IUPAC name is (3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid
PubChem CID57291209
Molecular FormulaC18H30N3O4+
Molecular Weight352.46 g/mol
Exact Mass352.22
IUPAC Name(3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCC(O)C[N+]1(C(=O)O)C[C@H](Cc2cncn2C)[C@@H](CC)C1=O
InChIInChI=1S/C18H29N3O4/c1-4-6-7-15(22)11-21(18(24)25)10-13(16(5-2)17(21)23)8-14-9-19-12-20(14)3/h9,12-13,15-16,22H,4-8,10-11H2,1-3H3/p+1/t13-,15?,16+,21?/m0/s1
InChIKeyCIYSRCKZQJZUQT-CQMIHTFFSA-O
XLogP2.19
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid (CID 57291209) is (3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid is CCCCC(O)C[N+]1(C(=O)O)C[C@H](Cc2cncn2C)[C@@H](CC)C1=O.
What is the InChIKey of (3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is CIYSRCKZQJZUQT-CQMIHTFFSA-O. The full InChI is InChI=1S/C18H29N3O4/c1-4-6-7-15(22)11-21(18(24)25)10-13(16(5-2)17(21)23)8-14-9-19-12-20(14)3/h9,12-13,15-16,22H,4-8,10-11H2,1-3H3/p+1/t13-,15?,16+,21?/m0/s1.
What are the key properties of (3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid?
(3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethyl-1-(2-hydroxyhexyl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57291209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).