3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

C19H27NO2 — CID 155528450

IUPAC3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCc1ccc(OC2CCCCC2)cc1)N1CCCC1
InChIInChI=1S/C19H27NO2/c21-19(20-14-4-5-15-20)13-10-16-8-11-18(12-9-16)22-17-6-2-1-3-7-17/h8-9,11-12,17H,1-7,10,13-15H2
InChIKeyCTMBCMIREKHXDM-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.95
Rot. Bonds5

About 3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 155528450) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID155528450
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCc1ccc(OC2CCCCC2)cc1)N1CCCC1
InChIInChI=1S/C19H27NO2/c21-19(20-14-4-5-15-20)13-10-16-8-11-18(12-9-16)22-17-6-2-1-3-7-17/h8-9,11-12,17H,1-7,10,13-15H2
InChIKeyCTMBCMIREKHXDM-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 155528450) is 3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is O=C(CCc1ccc(OC2CCCCC2)cc1)N1CCCC1.
What is the InChIKey of 3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CTMBCMIREKHXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c21-19(20-14-4-5-15-20)13-10-16-8-11-18(12-9-16)22-17-6-2-1-3-7-17/h8-9,11-12,17H,1-7,10,13-15H2.
What are the key properties of 3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 301.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexyloxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 155528450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).