benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H27NO4 — CID 46872083

IUPACbenzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC=C[C@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C28H27NO4/c30-27(31-20-22-12-4-1-5-13-22)29-19-11-10-18-25(29)26-21-32-28(33-26,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-10,12-18,25-26H,11,19-21H2/t25-,26+/m0/s1
InChIKeyCPGANVGPBGBOHQ-IZZNHLLZSA-N
MW441.53 g/mol
LogP5.27
Rot. Bonds5

About benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 46872083) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID46872083
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Namebenzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC=C[C@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C28H27NO4/c30-27(31-20-22-12-4-1-5-13-22)29-19-11-10-18-25(29)26-21-32-28(33-26,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-10,12-18,25-26H,11,19-21H2/t25-,26+/m0/s1
InChIKeyCPGANVGPBGBOHQ-IZZNHLLZSA-N
XLogP5.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-Dioxolane-4-methanaminium, N,N,N-trimethyl-2,2-diphenyl-, iodide
CID 9979829
4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
CID 127027489
4-benzyl-1-[[(2S,4S)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
CID 127027492
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
2,2-Diphenyl-4-piperidinomethyl-1,3-dioxolane
CID 197998
(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
benzyl (2S,4R)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate
CID 90666218
(2S)-1-benzyl-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
CID 44275981
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-prop-2-enylpiperidine
CID 44276223

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 46872083) is benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CCC=C[C@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CPGANVGPBGBOHQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H27NO4/c30-27(31-20-22-12-4-1-5-13-22)29-19-11-10-18-25(29)26-21-32-28(33-26,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-10,12-18,25-26H,11,19-21H2/t25-,26+/m0/s1.
What are the key properties of benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 46872083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).