4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid

C14H21N3O4 — CID 66223101

IUPAC4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid
SMILESCCCC(CC(=O)NC1COCC1C(=O)O)n1ccnc1
InChIInChI=1S/C14H21N3O4/c1-2-3-10(17-5-4-15-9-17)6-13(18)16-12-8-21-7-11(12)14(19)20/h4-5,9-12H,2-3,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyXEKPEGBHEBFZOO-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.83
Rot. Bonds7

About 4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid

4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid (PubChem CID 66223101) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid
PubChem CID66223101
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid
SMILESCCCC(CC(=O)NC1COCC1C(=O)O)n1ccnc1
InChIInChI=1S/C14H21N3O4/c1-2-3-10(17-5-4-15-9-17)6-13(18)16-12-8-21-7-11(12)14(19)20/h4-5,9-12H,2-3,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyXEKPEGBHEBFZOO-UHFFFAOYSA-N
XLogP0.83
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid (CID 66223101) is 4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid is CCCC(CC(=O)NC1COCC1C(=O)O)n1ccnc1.
What is the InChIKey of 4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid?
The InChIKey is XEKPEGBHEBFZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-3-10(17-5-4-15-9-17)6-13(18)16-12-8-21-7-11(12)14(19)20/h4-5,9-12H,2-3,6-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid?
4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66223101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).