2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid

C15H27NO4 — CID 103540460

IUPAC2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N2CC(OC)C(OC)C2)C1
InChIInChI=1S/C15H27NO4/c1-4-10-5-6-11(15(17)18)12(7-10)16-8-13(19-2)14(9-16)20-3/h10-14H,4-9H2,1-3H3,(H,17,18)
InChIKeySDSDTOZSTNTILF-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.61
Rot. Bonds5

About 2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid

2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 103540460) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID103540460
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N2CC(OC)C(OC)C2)C1
InChIInChI=1S/C15H27NO4/c1-4-10-5-6-11(15(17)18)12(7-10)16-8-13(19-2)14(9-16)20-3/h10-14H,4-9H2,1-3H3,(H,17,18)
InChIKeySDSDTOZSTNTILF-UHFFFAOYSA-N
XLogP1.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid (CID 103540460) is 2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(N2CC(OC)C(OC)C2)C1.
What is the InChIKey of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is SDSDTOZSTNTILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-4-10-5-6-11(15(17)18)12(7-10)16-8-13(19-2)14(9-16)20-3/h10-14H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid?
2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 285.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 103540460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).