[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H22BrNO4 — CID 134900413

IUPAC[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OC/C=C/c1ccc(Br)cc1
InChIInChI=1S/C17H22BrNO4/c1-12(19-16(21)23-17(2,3)4)15(20)22-11-5-6-13-7-9-14(18)10-8-13/h5-10,12H,11H2,1-4H3,(H,19,21)/b6-5+
InChIKeyCBBNJFCZHZHEDE-AATRIKPKSA-N
MW384.27 g/mol
LogP3.92
Rot. Bonds5

About [(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134900413) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is [(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134900413
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OC/C=C/c1ccc(Br)cc1
InChIInChI=1S/C17H22BrNO4/c1-12(19-16(21)23-17(2,3)4)15(20)22-11-5-6-13-7-9-14(18)10-8-13/h5-10,12H,11H2,1-4H3,(H,19,21)/b6-5+
InChIKeyCBBNJFCZHZHEDE-AATRIKPKSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-3-(4-bromophenyl)prop-2-enyl] methyl carbonate
CID 23630652
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334
[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10501140
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate
CID 67347167
tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate
CID 153448498
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
2-aminoethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91323049
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 7009100
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134900413) is [(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)OC/C=C/c1ccc(Br)cc1.
What is the InChIKey of [(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CBBNJFCZHZHEDE-AATRIKPKSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-12(19-16(21)23-17(2,3)4)15(20)22-11-5-6-13-7-9-14(18)10-8-13/h5-10,12H,11H2,1-4H3,(H,19,21)/b6-5+.
What are the key properties of [(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 384.27 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134900413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).