ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate

C16H21NO4 — CID 10017162

IUPACethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-5-20-14(18)11-8-12-6-9-13(10-7-12)17-15(19)21-16(2,3)4/h6-11H,5H2,1-4H3,(H,17,19)/b11-8+
InChIKeyBBSWQBQZKDJGRV-DHZHZOJOSA-N
MW291.35 g/mol
LogP3.61
Rot. Bonds4

About ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate (PubChem CID 10017162) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
PubChem CID10017162
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-5-20-14(18)11-8-12-6-9-13(10-7-12)17-15(19)21-16(2,3)4/h6-11H,5H2,1-4H3,(H,17,19)/b11-8+
InChIKeyBBSWQBQZKDJGRV-DHZHZOJOSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.61
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 ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate (CID 10017162) is ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
The InChIKey is BBSWQBQZKDJGRV-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-20-14(18)11-8-12-6-9-13(10-7-12)17-15(19)21-16(2,3)4/h6-11H,5H2,1-4H3,(H,17,19)/b11-8+.
What are the key properties of ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 10017162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).