1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid

C12H18N4O4 — CID 107497111

IUPAC1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)N2CCCC2CO)cn1
InChIInChI=1S/C12H18N4O4/c17-7-9-2-1-4-16(9)12(20)13-3-5-15-6-10(11(18)19)14-8-15/h6,8-9,17H,1-5,7H2,(H,13,20)(H,18,19)
InChIKeyIKDXCLYBELXNJL-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.25
Rot. Bonds5

About 1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid

1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107497111) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107497111
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)N2CCCC2CO)cn1
InChIInChI=1S/C12H18N4O4/c17-7-9-2-1-4-16(9)12(20)13-3-5-15-6-10(11(18)19)14-8-15/h6,8-9,17H,1-5,7H2,(H,13,20)(H,18,19)
InChIKeyIKDXCLYBELXNJL-UHFFFAOYSA-N
XLogP-0.25
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2,3-dimethylpiperidine-1-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497496
1-[2-[(3-ethylmorpholine-4-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497005
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[(3-propylpyrrolidine-1-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498094
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497903
1-[2-(1-cyclopropylethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496939
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
(2R)-N-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 78993815
1-[2-[[cyclopropylmethyl(propyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497150
1-[2-[(2-ethylmorpholine-4-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496962
1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid (CID 107497111) is 1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNC(=O)N2CCCC2CO)cn1.
What is the InChIKey of 1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is IKDXCLYBELXNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c17-7-9-2-1-4-16(9)12(20)13-3-5-15-6-10(11(18)19)14-8-15/h6,8-9,17H,1-5,7H2,(H,13,20)(H,18,19).
What are the key properties of 1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).