(2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine

C32H46N2O4 — CID 56662539

IUPAC(2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine
SMILESCC[C@@]1(c2ccccc2)OC[C@@H]([C@@H]2CCCCN2)O1.CC[C@]1(c2ccccc2)OC[C@@H]([C@@H]2CCCCN2)O1
InChIInChI=1S/2C16H23NO2/c2*1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h2*3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15-,16+;14-,15-,16-/m00/s1
InChIKeyKWXQSSQRBPNJLZ-SRAZSMMJSA-N
MW522.73 g/mol
LogP5.61
Rot. Bonds6

About (2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine

(2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine (PubChem CID 56662539) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is (2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine.

Molecular Properties

Compound Name(2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine
PubChem CID56662539
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Name(2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine
SMILESCC[C@@]1(c2ccccc2)OC[C@@H]([C@@H]2CCCCN2)O1.CC[C@]1(c2ccccc2)OC[C@@H]([C@@H]2CCCCN2)O1
InChIInChI=1S/2C16H23NO2/c2*1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h2*3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15-,16+;14-,15-,16-/m00/s1
InChIKeyKWXQSSQRBPNJLZ-SRAZSMMJSA-N
XLogP5.61
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine?
The IUPAC name of (2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine (CID 56662539) is (2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine.
What is the SMILES notation for (2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine?
The canonical SMILES for (2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine is CC[C@@]1(c2ccccc2)OC[C@@H]([C@@H]2CCCCN2)O1.CC[C@]1(c2ccccc2)OC[C@@H]([C@@H]2CCCCN2)O1.
What is the InChIKey of (2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine?
The InChIKey is KWXQSSQRBPNJLZ-SRAZSMMJSA-N. The full InChI is InChI=1S/2C16H23NO2/c2*1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h2*3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15-,16+;14-,15-,16-/m00/s1.
What are the key properties of (2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine?
(2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine has a molecular weight of 522.73 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine;(2S)-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine is sourced from PubChem (CID 56662539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).