benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate

C29H32N2O4 — CID 90666217

IUPACbenzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate
SMILESCN[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1
InChIInChI=1S/C29H32N2O4/c1-30-25-17-18-31(28(32)33-20-22-11-5-2-6-12-22)26(19-25)27-21-34-29(35-27,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-27,30H,17-21H2,1H3/t25-,26-,27-/m0/s1
InChIKeyQWOCVXADIIBKOU-QKDODKLFSA-N
MW472.59 g/mol
LogP4.69
Rot. Bonds6

About benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate

benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate (PubChem CID 90666217) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate
PubChem CID90666217
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Namebenzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate
SMILESCN[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1
InChIInChI=1S/C29H32N2O4/c1-30-25-17-18-31(28(32)33-20-22-11-5-2-6-12-22)26(19-25)27-21-34-29(35-27,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-27,30H,17-21H2,1H3/t25-,26-,27-/m0/s1
InChIKeyQWOCVXADIIBKOU-QKDODKLFSA-N
XLogP4.69
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate (CID 90666217) is benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate is CN[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1.
What is the InChIKey of benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate?
The InChIKey is QWOCVXADIIBKOU-QKDODKLFSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-30-25-17-18-31(28(32)33-20-22-11-5-2-6-12-22)26(19-25)27-21-34-29(35-27,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-27,30H,17-21H2,1H3/t25-,26-,27-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate?
benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate is sourced from PubChem (CID 90666217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).