tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C27H32N2O5 — CID 139702311

IUPACtert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESC[C@@H](/C=C/c1cccc(-c2cccc(C#N)c2)c1)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H32N2O5/c1-19(29(24(30)32-26(2,3)4)34-25(31)33-27(5,6)7)14-15-20-10-8-12-22(16-20)23-13-9-11-21(17-23)18-28/h8-17,19H,1-7H3/b15-14+/t19-/m0/s1
InChIKeyJWTBEOSCSWFUJG-IQGVVSCOSA-N
MW464.56 g/mol
LogP6.73
Rot. Bonds4

About tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 139702311) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID139702311
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nametert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESC[C@@H](/C=C/c1cccc(-c2cccc(C#N)c2)c1)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H32N2O5/c1-19(29(24(30)32-26(2,3)4)34-25(31)33-27(5,6)7)14-15-20-10-8-12-22(16-20)23-13-9-11-21(17-23)18-28/h8-17,19H,1-7H3/b15-14+/t19-/m0/s1
InChIKeyJWTBEOSCSWFUJG-IQGVVSCOSA-N
XLogP6.73
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 139702312
3-[(Z)-3-methylbut-1-enyl]benzonitrile
CID 13297012
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
CID 58392913
1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
CID 54338808
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021309
3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160928927
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 139702311) is tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is C[C@@H](/C=C/c1cccc(-c2cccc(C#N)c2)c1)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is JWTBEOSCSWFUJG-IQGVVSCOSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-19(29(24(30)32-26(2,3)4)34-25(31)33-27(5,6)7)14-15-20-10-8-12-22(16-20)23-13-9-11-21(17-23)18-28/h8-17,19H,1-7H3/b15-14+/t19-/m0/s1.
What are the key properties of tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 464.56 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[(E,2S)-4-[3-(3-cyanophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 139702311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).