(4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one

C31H29NO3 — CID 12070727

IUPAC(4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one
SMILESO=C1O[C@@H]([C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C31H29NO3/c33-31-34-29(27-19-11-4-12-20-27)30(35-31)28(21-24-13-5-1-6-14-24)32(22-25-15-7-2-8-16-25)23-26-17-9-3-10-18-26/h1-20,28-30H,21-23H2/t28-,29-,30-/m0/s1
InChIKeyWQBQILJGEYECFU-DTXPUJKBSA-N
MW463.58 g/mol
LogP6.58
Rot. Bonds9

About (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one

(4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one (PubChem CID 12070727) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one
PubChem CID12070727
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name(4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one
SMILESO=C1O[C@@H]([C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C31H29NO3/c33-31-34-29(27-19-11-4-12-20-27)30(35-31)28(21-24-13-5-1-6-14-24)32(22-25-15-7-2-8-16-25)23-26-17-9-3-10-18-26/h1-20,28-30H,21-23H2/t28-,29-,30-/m0/s1
InChIKeyWQBQILJGEYECFU-DTXPUJKBSA-N
XLogP6.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one with MolForge

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Related Compounds

Dotarizine
CID 55285
1-Benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine
CID 127027488
4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
CID 127027489
1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine
CID 127027491
4-benzyl-1-[[(2S,4S)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
CID 127027492
1-benzyl-4-[[(2S,4S)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine
CID 127027493
4-Benzyl-1-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperidine
CID 127028730
1,3-Dioxolane, 2,2-diphenyl-4-(1-methyl-2-piperidyl)-
CID 59209
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-propylpiperidine
CID 44276033
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methylpiperidine
CID 44276165
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-ethylpiperidine
CID 44276226
1-Benzyl-2-(2,2-diphenyl-1,3-dioxolan-4-yl)-1-hydroxypiperidin-1-ium chloride
CID 48180

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one?
The IUPAC name of (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one (CID 12070727) is (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one is O=C1O[C@@H]([C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)[C@H](c2ccccc2)O1.
What is the InChIKey of (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one?
The InChIKey is WQBQILJGEYECFU-DTXPUJKBSA-N. The full InChI is InChI=1S/C31H29NO3/c33-31-34-29(27-19-11-4-12-20-27)30(35-31)28(21-24-13-5-1-6-14-24)32(22-25-15-7-2-8-16-25)23-26-17-9-3-10-18-26/h1-20,28-30H,21-23H2/t28-,29-,30-/m0/s1.
What are the key properties of (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one?
(4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one has a molecular weight of 463.58 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one is sourced from PubChem (CID 12070727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).