4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid

C10H13N3O4 — CID 112624735

IUPAC4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1C(=O)N1CCC(CO)C1
InChIInChI=1S/C10H13N3O4/c14-4-6-1-2-13(3-6)9(15)7-8(10(16)17)12-5-11-7/h5-6,14H,1-4H2,(H,11,12)(H,16,17)
InChIKeyBCGLSRQZTGIFDN-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.44
Rot. Bonds3

About 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid

4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid (PubChem CID 112624735) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
PubChem CID112624735
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1C(=O)N1CCC(CO)C1
InChIInChI=1S/C10H13N3O4/c14-4-6-1-2-13(3-6)9(15)7-8(10(16)17)12-5-11-7/h5-6,14H,1-4H2,(H,11,12)(H,16,17)
InChIKeyBCGLSRQZTGIFDN-UHFFFAOYSA-N
XLogP-0.44
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371144
4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 115965042
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
(6-amino-3-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112628622
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid
CID 102888664
(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 97169687
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentamethylphenyl)methanone
CID 62370587
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103120147
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 166081502
4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129393375
2-[1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
CID 112626827
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 62348056

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid (CID 112624735) is 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]cnc1C(=O)N1CCC(CO)C1.
What is the InChIKey of 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is BCGLSRQZTGIFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c14-4-6-1-2-13(3-6)9(15)7-8(10(16)17)12-5-11-7/h5-6,14H,1-4H2,(H,11,12)(H,16,17).
What are the key properties of 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid?
4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 112624735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).