benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C21H22BrNO4 — CID 177452491

IUPACbenzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCC(C)(C)OC(=O)N/C(=C\c1ccccc1Br)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22BrNO4/c1-21(2,3)27-20(25)23-18(13-16-11-7-8-12-17(16)22)19(24)26-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,23,25)/b18-13-
InChIKeyZWFBDYYTNWIZPM-AQTBWJFISA-N
MW432.31 g/mol
LogP5.06
Rot. Bonds5

About benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 177452491) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID177452491
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Namebenzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCC(C)(C)OC(=O)N/C(=C\c1ccccc1Br)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22BrNO4/c1-21(2,3)27-20(25)23-18(13-16-11-7-8-12-17(16)22)19(24)26-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,23,25)/b18-13-
InChIKeyZWFBDYYTNWIZPM-AQTBWJFISA-N
XLogP5.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 177452491) is benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is CC(C)(C)OC(=O)N/C(=C\c1ccccc1Br)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is ZWFBDYYTNWIZPM-AQTBWJFISA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-21(2,3)27-20(25)23-18(13-16-11-7-8-12-17(16)22)19(24)26-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,23,25)/b18-13-.
What are the key properties of benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 432.31 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 177452491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).