tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate

C21H25NO3 — CID 122224320

IUPACtert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)25-20(24)22-18(15-14-16-10-6-4-7-11-16)19(23)17-12-8-5-9-13-17/h4-15,18-19,23H,1-3H3,(H,22,24)/b15-14+/t18-,19+/m0/s1
InChIKeyAOPUCKQJWZEKKR-CXISOLTFSA-N
MW339.44 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate

tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate (PubChem CID 122224320) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
PubChem CID122224320
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nametert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)25-20(24)22-18(15-14-16-10-6-4-7-11-16)19(23)17-12-8-5-9-13-17/h4-15,18-19,23H,1-3H3,(H,22,24)/b15-14+/t18-,19+/m0/s1
InChIKeyAOPUCKQJWZEKKR-CXISOLTFSA-N
XLogP4.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate
CID 174369964
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 24867829
tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
CID 67674138
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate (CID 122224320) is tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](/C=C/c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate?
The InChIKey is AOPUCKQJWZEKKR-CXISOLTFSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)25-20(24)22-18(15-14-16-10-6-4-7-11-16)19(23)17-12-8-5-9-13-17/h4-15,18-19,23H,1-3H3,(H,22,24)/b15-14+/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate?
tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate has a molecular weight of 339.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 122224320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).