(2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H18N4O4 — CID 104871708

IUPAC(2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(NC(=O)N1C[C@H](O)C[C@@H]1C(=O)O)c1ncc[nH]1
InChIInChI=1S/C12H18N4O4/c1-2-8(10-13-3-4-14-10)15-12(20)16-6-7(17)5-9(16)11(18)19/h3-4,7-9,17H,2,5-6H2,1H3,(H,13,14)(H,15,20)(H,18,19)/t7-,8?,9-/m1/s1
InChIKeyNYNFFXBFXDDORI-PSGOWDBMSA-N
MW282.30 g/mol
LogP0.09
Rot. Bonds4

About (2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 104871708) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID104871708
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(NC(=O)N1C[C@H](O)C[C@@H]1C(=O)O)c1ncc[nH]1
InChIInChI=1S/C12H18N4O4/c1-2-8(10-13-3-4-14-10)15-12(20)16-6-7(17)5-9(16)11(18)19/h3-4,7-9,17H,2,5-6H2,1H3,(H,13,14)(H,15,20)(H,18,19)/t7-,8?,9-/m1/s1
InChIKeyNYNFFXBFXDDORI-PSGOWDBMSA-N
XLogP0.09
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713053
(2R,4R)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999392
(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713050
1,3-bis[1-(1H-imidazol-2-yl)propyl]urea
CID 162195808
4-hydroxy-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61198027
(2R,4R)-4-hydroxy-1-(pyrimidin-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999486
(2R,4R)-1-(hexan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999993
(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714663
(2R,4R)-1-(heptan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999501
(2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103112624
1-(1-cyclohexylpropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 62406181

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 104871708) is (2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid is CCC(NC(=O)N1C[C@H](O)C[C@@H]1C(=O)O)c1ncc[nH]1.
What is the InChIKey of (2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NYNFFXBFXDDORI-PSGOWDBMSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-2-8(10-13-3-4-14-10)15-12(20)16-6-7(17)5-9(16)11(18)19/h3-4,7-9,17H,2,5-6H2,1H3,(H,13,14)(H,15,20)(H,18,19)/t7-,8?,9-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104871708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).