(2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H18N4O4 — CID 64713411

IUPAC(2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCn1ccnc1CCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H18N4O4/c1-15-5-4-13-10(15)2-3-14-12(20)16-7-8(17)6-9(16)11(18)19/h4-5,8-9,17H,2-3,6-7H2,1H3,(H,14,20)(H,18,19)/t8-,9-/m0/s1
InChIKeyMKXJWUHKPRMNAV-IUCAKERBSA-N
MW282.30 g/mol
LogP-0.81
Rot. Bonds4

About (2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 64713411) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID64713411
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCn1ccnc1CCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H18N4O4/c1-15-5-4-13-10(15)2-3-14-12(20)16-7-8(17)6-9(16)11(18)19/h4-5,8-9,17H,2-3,6-7H2,1H3,(H,14,20)(H,18,19)/t8-,9-/m0/s1
InChIKeyMKXJWUHKPRMNAV-IUCAKERBSA-N
XLogP-0.81
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 80689637
(2S,4R)-4-hydroxy-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63842201
4-hydroxy-1-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 80688778
2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781366
4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64524703
(2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63843030
(2S,4S)-4-hydroxy-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714620
(2S,4R)-1-(butylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 27339570
(2R,4R)-4-hydroxy-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 79000393
(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714838
(2R,4R)-4-hydroxy-1-(2-thiophen-3-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999448
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,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 64713411) is (2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is Cn1ccnc1CCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MKXJWUHKPRMNAV-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-15-5-4-13-10(15)2-3-14-12(20)16-7-8(17)6-9(16)11(18)19/h4-5,8-9,17H,2-3,6-7H2,1H3,(H,14,20)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).