1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid

C14H22N4O3 — CID 106978311

IUPAC1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)NCCn1ccnc1
InChIInChI=1S/C14H22N4O3/c1-2-4-14(12(19)20)5-3-8-18(14)13(21)16-7-10-17-9-6-15-11-17/h6,9,11H,2-5,7-8,10H2,1H3,(H,16,21)(H,19,20)
InChIKeyRPSSEHAUBIHBEK-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.31
Rot. Bonds6

About 1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid

1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106978311) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106978311
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)NCCn1ccnc1
InChIInChI=1S/C14H22N4O3/c1-2-4-14(12(19)20)5-3-8-18(14)13(21)16-7-10-17-9-6-15-11-17/h6,9,11H,2-5,7-8,10H2,1H3,(H,16,21)(H,19,20)
InChIKeyRPSSEHAUBIHBEK-UHFFFAOYSA-N
XLogP1.31
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(12-(1H-imidazol-1-yl)dodecanoyl)-L-leucine
CID 46937122
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CID 72863911
8-[(2-methyl-1H-imidazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72840877
2-Acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72885967
8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72895151
2-acetyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72934286
1-Ethyl-3-methyl-1H-imidazol-3-ium L-prolinate
CID 25053223
1-Butyl-3-methylimidazolium l-prolinate
CID 129846581
1-Butyl-2,3-dimethylimidazolium (s)-2-pyrrolidinecarboxylic acid salt
CID 132471902
1-Octyl-3-methylimidazolium l-prolinate
CID 141416876
(4S)-4-amino-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-L-proline
CID 70748216
(2S,4S)-4-(3-methylimidazol-3-ium-1-yl)pyrrolidine-2-carboxylic acid
CID 45102855

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106978311) is 1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)NCCn1ccnc1.
What is the InChIKey of 1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is RPSSEHAUBIHBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-2-4-14(12(19)20)5-3-8-18(14)13(21)16-7-10-17-9-6-15-11-17/h6,9,11H,2-5,7-8,10H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).