tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate

C21H25NO2 — CID 162418431

IUPACtert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
SMILESC=C(C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-16(17-11-7-5-8-12-17)15-19(18-13-9-6-10-14-18)22-20(23)24-21(2,3)4/h5-14,19H,1,15H2,2-4H3,(H,22,23)/t19-/m1/s1
InChIKeyHMJLYYXWTKQJBP-LJQANCHMSA-N
MW323.44 g/mol
LogP5.36
Rot. Bonds5

About tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate

tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate (PubChem CID 162418431) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
PubChem CID162418431
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nametert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
SMILESC=C(C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-16(17-11-7-5-8-12-17)15-19(18-13-9-6-10-14-18)22-20(23)24-21(2,3)4/h5-14,19H,1,15H2,2-4H3,(H,22,23)/t19-/m1/s1
InChIKeyHMJLYYXWTKQJBP-LJQANCHMSA-N
XLogP5.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
CID 140535621
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate (CID 162418431) is tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate is C=C(C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate?
The InChIKey is HMJLYYXWTKQJBP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16(17-11-7-5-8-12-17)15-19(18-13-9-6-10-14-18)22-20(23)24-21(2,3)4/h5-14,19H,1,15H2,2-4H3,(H,22,23)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate?
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate has a molecular weight of 323.44 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate is sourced from PubChem (CID 162418431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).