benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate

C35H34N2O6 — CID 177403390

IUPACbenzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate
SMILESO=C(N[C@H]1C(=O)N/C(=C/OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H34N2O6/c38-34-31(37-35(39)43-24-29-19-11-4-12-20-29)33(42-23-28-17-9-3-10-18-28)32(41-22-27-15-7-2-8-16-27)30(36-34)25-40-21-26-13-5-1-6-14-26/h1-20,25,31-33H,21-24H2,(H,36,38)(H,37,39)/b30-25+/t31-,32+,33+/m1/s1
InChIKeyZLJXUOFIIDVFBL-TWYXZMDJSA-N
MW578.67 g/mol
LogP5.64
Rot. Bonds12

About benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate

benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate (PubChem CID 177403390) has the molecular formula C35H34N2O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate
PubChem CID177403390
Molecular FormulaC35H34N2O6
Molecular Weight578.67 g/mol
Exact Mass578.24
IUPAC Namebenzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate
SMILESO=C(N[C@H]1C(=O)N/C(=C/OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H34N2O6/c38-34-31(37-35(39)43-24-29-19-11-4-12-20-29)33(42-23-28-17-9-3-10-18-28)32(41-22-27-15-7-2-8-16-27)30(36-34)25-40-21-26-13-5-1-6-14-26/h1-20,25,31-33H,21-24H2,(H,36,38)(H,37,39)/b30-25+/t31-,32+,33+/m1/s1
InChIKeyZLJXUOFIIDVFBL-TWYXZMDJSA-N
XLogP5.64
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-(2-oxo-4-phenoxyazetidin-3-yl)carbamate
CID 54479778
benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate
CID 15858810
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate
CID 71713711
(4-phenylphenyl)methyl N-[(2R,3R)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 86281418

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate (CID 177403390) is benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate is O=C(N[C@H]1C(=O)N/C(=C/OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate?
The InChIKey is ZLJXUOFIIDVFBL-TWYXZMDJSA-N. The full InChI is InChI=1S/C35H34N2O6/c38-34-31(37-35(39)43-24-29-19-11-4-12-20-29)33(42-23-28-17-9-3-10-18-28)32(41-22-27-15-7-2-8-16-27)30(36-34)25-40-21-26-13-5-1-6-14-26/h1-20,25,31-33H,21-24H2,(H,36,38)(H,37,39)/b30-25+/t31-,32+,33+/m1/s1.
What are the key properties of benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate?
benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate has a molecular weight of 578.67 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate is sourced from PubChem (CID 177403390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).