tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate

C21H27NO3 — CID 136864069

IUPACtert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
SMILES[2H][C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(OC)cc1
InChIInChI=1S/C21H27NO3/c1-16(18-11-13-19(24-5)14-12-18)22(20(23)25-21(2,3)4)15-17-9-7-6-8-10-17/h6-14,16H,15H2,1-5H3/t16-/m0/s1/i15D/t15-,16+/m1
InChIKeyXSDFLGFDVAUDHJ-OVXJXUNOSA-N
MW342.46 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate

tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate (PubChem CID 136864069) has the molecular formula C21H27NO3 and a molecular weight of 342.46 g/mol. Its IUPAC name is tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
PubChem CID136864069
Molecular FormulaC21H27NO3
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Nametert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
SMILES[2H][C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(OC)cc1
InChIInChI=1S/C21H27NO3/c1-16(18-11-13-19(24-5)14-12-18)22(20(23)25-21(2,3)4)15-17-9-7-6-8-10-17/h6-14,16H,15H2,1-5H3/t16-/m0/s1/i15D/t15-,16+/m1
InChIKeyXSDFLGFDVAUDHJ-OVXJXUNOSA-N
XLogP5.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
CID 101155768
tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate
CID 70037790
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
CID 11111359
methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
N-[1-(4-tert-butylphenyl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide;ethylbenzene
CID 143822741
tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107
4-(1H-indol-3-yl)-3-[2-[1-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid
CID 70206126
2-[[2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 156534933

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate (CID 136864069) is tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate is [2H][C@H](c1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate?
The InChIKey is XSDFLGFDVAUDHJ-OVXJXUNOSA-N. The full InChI is InChI=1S/C21H27NO3/c1-16(18-11-13-19(24-5)14-12-18)22(20(23)25-21(2,3)4)15-17-9-7-6-8-10-17/h6-14,16H,15H2,1-5H3/t16-/m0/s1/i15D/t15-,16+/m1.
What are the key properties of tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate?
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate has a molecular weight of 342.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 136864069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).