tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate

C22H27NO3 — CID 51357113

IUPACtert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
SMILESC=C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO3/c1-5-19(23-21(24)26-22(2,3)4)15-17-11-13-20(14-12-17)25-16-18-9-7-6-8-10-18/h5-14,19H,1,15-16H2,2-4H3,(H,23,24)/t19-/m0/s1
InChIKeyQGOBLSJGEMJRKQ-IBGZPJMESA-N
MW353.46 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate (PubChem CID 51357113) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
PubChem CID51357113
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nametert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
SMILESC=C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO3/c1-5-19(23-21(24)26-22(2,3)4)15-17-11-13-20(14-12-17)25-16-18-9-7-6-8-10-18/h5-14,19H,1,15-16H2,2-4H3,(H,23,24)/t19-/m0/s1
InChIKeyQGOBLSJGEMJRKQ-IBGZPJMESA-N
XLogP4.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
CID 54576618
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
[(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 155452149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate (CID 51357113) is tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate is C=C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate?
The InChIKey is QGOBLSJGEMJRKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-19(23-21(24)26-22(2,3)4)15-17-11-13-20(14-12-17)25-16-18-9-7-6-8-10-18/h5-14,19H,1,15-16H2,2-4H3,(H,23,24)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate has a molecular weight of 353.46 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 51357113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).