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

C17H23NO4 — CID 59362824

IUPACethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO4/c1-5-21-15(19)10-9-13-7-6-8-14(11-13)12-18-16(20)22-17(2,3)4/h6-11H,5,12H2,1-4H3,(H,18,20)/b10-9+
InChIKeyJNOHZLJZQYRTCO-MDZDMXLPSA-N
MW305.37 g/mol
LogP3.29
Rot. Bonds5

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

ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate (PubChem CID 59362824) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
PubChem CID59362824
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO4/c1-5-21-15(19)10-9-13-7-6-8-14(11-13)12-18-16(20)22-17(2,3)4/h6-11H,5,12H2,1-4H3,(H,18,20)/b10-9+
InChIKeyJNOHZLJZQYRTCO-MDZDMXLPSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.29
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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Related Compounds

ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
tert-butyl N-[[3-(3-hydroxyprop-1-enyl)phenyl]methyl]carbamate
CID 169454210
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine
CID 175940431
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 117494131
tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
CID 170490850
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 70109243
ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 70111029
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate (CID 59362824) is ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate?
The InChIKey is JNOHZLJZQYRTCO-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-21-15(19)10-9-13-7-6-8-14(11-13)12-18-16(20)22-17(2,3)4/h6-11H,5,12H2,1-4H3,(H,18,20)/b10-9+.
What are the key properties of ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 59362824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).