1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one

C20H23NO3 — CID 142479915

IUPAC1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one
SMILESO=C(CCO)N1CCC(Oc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C20H23NO3/c22-13-11-20(23)21-12-10-19(15-21)24-18-8-6-17(7-9-18)14-16-4-2-1-3-5-16/h1-9,19,22H,10-15H2
InChIKeyDERIKJAFPAJFKE-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.64
Rot. Bonds6

About 1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one

1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 142479915) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one
PubChem CID142479915
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one
SMILESO=C(CCO)N1CCC(Oc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C20H23NO3/c22-13-11-20(23)21-12-10-19(15-21)24-18-8-6-17(7-9-18)14-16-4-2-1-3-5-16/h1-9,19,22H,10-15H2
InChIKeyDERIKJAFPAJFKE-UHFFFAOYSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one (CID 142479915) is 1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one is O=C(CCO)N1CCC(Oc2ccc(Cc3ccccc3)cc2)C1.
What is the InChIKey of 1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is DERIKJAFPAJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c22-13-11-20(23)21-12-10-19(15-21)24-18-8-6-17(7-9-18)14-16-4-2-1-3-5-16/h1-9,19,22H,10-15H2.
What are the key properties of 1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one?
1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 325.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 142479915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).