(2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one

C28H29NO3 — CID 25180441

IUPAC(2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)[C@H](C[C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1
InChIInChI=1S/C28H29NO3/c30-26-16-17-29(20-22-10-4-1-5-11-22)25(18-26)19-27-21-31-28(32-27,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25,27H,16-21H2/t25-,27-/m0/s1
InChIKeyCLXNYKWVICKXLM-BDYUSTAISA-N
MW427.54 g/mol
LogP4.93
Rot. Bonds6

About (2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one

(2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one (PubChem CID 25180441) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one.

Molecular Properties

Compound Name(2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one
PubChem CID25180441
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)[C@H](C[C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1
InChIInChI=1S/C28H29NO3/c30-26-16-17-29(20-22-10-4-1-5-11-22)25(18-26)19-27-21-31-28(32-27,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25,27H,16-21H2/t25-,27-/m0/s1
InChIKeyCLXNYKWVICKXLM-BDYUSTAISA-N
XLogP4.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one?
The IUPAC name of (2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one (CID 25180441) is (2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one.
What is the SMILES notation for (2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one?
The canonical SMILES for (2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one is O=C1CCN(Cc2ccccc2)[C@H](C[C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1.
What is the InChIKey of (2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one?
The InChIKey is CLXNYKWVICKXLM-BDYUSTAISA-N. The full InChI is InChI=1S/C28H29NO3/c30-26-16-17-29(20-22-10-4-1-5-11-22)25(18-26)19-27-21-31-28(32-27,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25,27H,16-21H2/t25-,27-/m0/s1.
What are the key properties of (2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one?
(2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one has a molecular weight of 427.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzyl-2-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]piperidin-4-one is sourced from PubChem (CID 25180441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).