3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one

C26H33ClN2O2 — CID 99983913

IUPAC3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Cl)c1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C26H33ClN2O2/c27-23-9-4-8-21(18-23)11-12-26(30)28-16-13-24(14-17-28)29-15-5-10-25(29)20-31-19-22-6-2-1-3-7-22/h1-4,6-9,18,24-25H,5,10-17,19-20H2/t25-/m1/s1
InChIKeyVFGARDOAMYBHGN-RUZDIDTESA-N
MW441.02 g/mol
LogP4.94
Rot. Bonds8

About 3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one

3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 99983913) has the molecular formula C26H33ClN2O2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID99983913
Molecular FormulaC26H33ClN2O2
Molecular Weight441.02 g/mol
Exact Mass440.22
IUPAC Name3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Cl)c1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C26H33ClN2O2/c27-23-9-4-8-21(18-23)11-12-26(30)28-16-13-24(14-17-28)29-15-5-10-25(29)20-31-19-22-6-2-1-3-7-22/h1-4,6-9,18,24-25H,5,10-17,19-20H2/t25-/m1/s1
InChIKeyVFGARDOAMYBHGN-RUZDIDTESA-N
XLogP4.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one (CID 99983913) is 3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one is O=C(CCc1cccc(Cl)c1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is VFGARDOAMYBHGN-RUZDIDTESA-N. The full InChI is InChI=1S/C26H33ClN2O2/c27-23-9-4-8-21(18-23)11-12-26(30)28-16-13-24(14-17-28)29-15-5-10-25(29)20-31-19-22-6-2-1-3-7-22/h1-4,6-9,18,24-25H,5,10-17,19-20H2/t25-/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one?
3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 441.02 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99983913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).