4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid

C21H29NO4 — CID 46993340

IUPAC4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid
SMILESCC(=O)c1ccc(OC2(C(=O)O)CCN(C3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H29NO4/c1-16(23)17-8-10-19(11-9-17)26-21(20(24)25)12-14-22(15-13-21)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,24,25)
InChIKeyDNSCGSZSONFKHO-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.91
Rot. Bonds5

About 4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid

4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid (PubChem CID 46993340) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid
PubChem CID46993340
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid
SMILESCC(=O)c1ccc(OC2(C(=O)O)CCN(C3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H29NO4/c1-16(23)17-8-10-19(11-9-17)26-21(20(24)25)12-14-22(15-13-21)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,24,25)
InChIKeyDNSCGSZSONFKHO-UHFFFAOYSA-N
XLogP3.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid (CID 46993340) is 4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid is CC(=O)c1ccc(OC2(C(=O)O)CCN(C3CCCCCC3)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid?
The InChIKey is DNSCGSZSONFKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-16(23)17-8-10-19(11-9-17)26-21(20(24)25)12-14-22(15-13-21)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,24,25).
What are the key properties of 4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid?
4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid is sourced from PubChem (CID 46993340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).