4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid

C17H28N4O3 — CID 67954631

IUPAC4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(O)c1cn(CCN2CCCC2)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C17H28N4O3/c1-13(22)15-12-21(11-10-19-6-2-3-7-19)16(18-15)14-4-8-20(9-5-14)17(23)24/h12-14,22H,2-11H2,1H3,(H,23,24)
InChIKeyWOVQLSWCIIRBLK-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.89
Rot. Bonds5

About 4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid

4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 67954631) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid
PubChem CID67954631
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(O)c1cn(CCN2CCCC2)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C17H28N4O3/c1-13(22)15-12-21(11-10-19-6-2-3-7-19)16(18-15)14-4-8-20(9-5-14)17(23)24/h12-14,22H,2-11H2,1H3,(H,23,24)
InChIKeyWOVQLSWCIIRBLK-UHFFFAOYSA-N
XLogP1.89
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid (CID 67954631) is 4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid is CC(O)c1cn(CCN2CCCC2)c(C2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is WOVQLSWCIIRBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13(22)15-12-21(11-10-19-6-2-3-7-19)16(18-15)14-4-8-20(9-5-14)17(23)24/h12-14,22H,2-11H2,1H3,(H,23,24).
What are the key properties of 4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid?
4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67954631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).