2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid

C15H23NO4 — CID 90154627

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)C(n2c(C)ccc2C)CC1OC
InChIInChI=1S/C15H23NO4/c1-9-5-6-10(2)16(9)12-8-14(20-4)13(19-3)7-11(12)15(17)18/h5-6,11-14H,7-8H2,1-4H3,(H,17,18)
InChIKeyWGUJHBNLVPBQSP-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.17
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid

2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid (PubChem CID 90154627) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid
PubChem CID90154627
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)C(n2c(C)ccc2C)CC1OC
InChIInChI=1S/C15H23NO4/c1-9-5-6-10(2)16(9)12-8-14(20-4)13(19-3)7-11(12)15(17)18/h5-6,11-14H,7-8H2,1-4H3,(H,17,18)
InChIKeyWGUJHBNLVPBQSP-UHFFFAOYSA-N
XLogP2.17
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid (CID 90154627) is 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid is COC1CC(C(=O)O)C(n2c(C)ccc2C)CC1OC.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid?
The InChIKey is WGUJHBNLVPBQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9-5-6-10(2)16(9)12-8-14(20-4)13(19-3)7-11(12)15(17)18/h5-6,11-14H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid?
2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 90154627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).