(2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid

C12H18N4O4 — CID 63843030

IUPAC(2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)NCCCn1ccnc1
InChIInChI=1S/C12H18N4O4/c17-9-6-10(11(18)19)16(7-9)12(20)14-2-1-4-15-5-3-13-8-15/h3,5,8-10,17H,1-2,4,6-7H2,(H,14,20)(H,18,19)/t9-,10+/m1/s1
InChIKeyWAANADFMLXBDJS-ZJUUUORDSA-N
MW282.30 g/mol
LogP-0.50
Rot. Bonds5

About (2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 63843030) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID63843030
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)NCCCn1ccnc1
InChIInChI=1S/C12H18N4O4/c17-9-6-10(11(18)19)16(7-9)12(20)14-2-1-4-15-5-3-13-8-15/h3,5,8-10,17H,1-2,4,6-7H2,(H,14,20)(H,18,19)/t9-,10+/m1/s1
InChIKeyWAANADFMLXBDJS-ZJUUUORDSA-N
XLogP-0.50
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 ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-(butylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 27339570
(2R,4R)-1-(but-3-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000148
(2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64713411
(2R,4R)-4-hydroxy-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 79000393
4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113488009
(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 83112729
(2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 80689637
4-hydroxy-1-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61200630
(2S,4S)-4-hydroxy-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714620
(2S)-1-[2-(diethylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184566
(2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104864999
4-hydroxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64532357

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 63843030) is (2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)NCCCn1ccnc1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WAANADFMLXBDJS-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18N4O4/c17-9-6-10(11(18)19)16(7-9)12(20)14-2-1-4-15-5-3-13-8-15/h3,5,8-10,17H,1-2,4,6-7H2,(H,14,20)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63843030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).