tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate

C26H33NO6 — CID 54565524

IUPACtert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate
SMILESCOc1ccc(C[C@@H]2C[C@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)O2)cc1OC
InChIInChI=1S/C26H33NO6/c1-26(2,3)33-25(29)27-21(14-17-9-7-6-8-10-17)20-16-19(32-24(20)28)13-18-11-12-22(30-4)23(15-18)31-5/h6-12,15,19-21H,13-14,16H2,1-5H3,(H,27,29)/t19-,20-,21+/m1/s1
InChIKeyZTNUMEKMZFEIKV-NJYVYQBISA-N
MW455.55 g/mol
LogP4.31
Rot. Bonds8

About tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate (PubChem CID 54565524) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate
PubChem CID54565524
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Nametert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate
SMILESCOc1ccc(C[C@@H]2C[C@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)O2)cc1OC
InChIInChI=1S/C26H33NO6/c1-26(2,3)33-25(29)27-21(14-17-9-7-6-8-10-17)20-16-19(32-24(20)28)13-18-11-12-22(30-4)23(15-18)31-5/h6-12,15,19-21H,13-14,16H2,1-5H3,(H,27,29)/t19-,20-,21+/m1/s1
InChIKeyZTNUMEKMZFEIKV-NJYVYQBISA-N
XLogP4.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 100990528
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
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CID 10970865
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CID 159728650
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[(1S)-1-[(2R,4R)-5-oxo-4-[[4-(2-phenyl-1,3-dioxolan-2-yl)phenyl]methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 11455549
tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
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tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
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tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
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tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate (CID 54565524) is tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate is COc1ccc(C[C@@H]2C[C@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)O2)cc1OC.
What is the InChIKey of tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The InChIKey is ZTNUMEKMZFEIKV-NJYVYQBISA-N. The full InChI is InChI=1S/C26H33NO6/c1-26(2,3)33-25(29)27-21(14-17-9-7-6-8-10-17)20-16-19(32-24(20)28)13-18-11-12-22(30-4)23(15-18)31-5/h6-12,15,19-21H,13-14,16H2,1-5H3,(H,27,29)/t19-,20-,21+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate has a molecular weight of 455.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 54565524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).