4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid

C17H25NO4 — CID 91095888

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(c1ccc[nH]1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(21)14(13-5-4-10-18-13)11-6-8-12(9-7-11)15(19)20/h4-5,10-12,14,18H,6-9H2,1-3H3,(H,19,20)
InChIKeyZKAJUPJKIQWBGN-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.33
Rot. Bonds4

About 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid

4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 91095888) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid
PubChem CID91095888
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(c1ccc[nH]1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(21)14(13-5-4-10-18-13)11-6-8-12(9-7-11)15(19)20/h4-5,10-12,14,18H,6-9H2,1-3H3,(H,19,20)
InChIKeyZKAJUPJKIQWBGN-UHFFFAOYSA-N
XLogP3.33
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid (CID 91095888) is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)C(c1ccc[nH]1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZKAJUPJKIQWBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(21)14(13-5-4-10-18-13)11-6-8-12(9-7-11)15(19)20/h4-5,10-12,14,18H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid?
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91095888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).