methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate

C16H21NO4 — CID 171809039

IUPACmethyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-10-6-8-12-7-5-9-13(11-12)14(18)20-4/h5-9,11H,10H2,1-4H3,(H,17,19)/b8-6+
InChIKeyKUIVEIGTXSDXNW-SOFGYWHQSA-N
MW291.35 g/mol
LogP3.01
Rot. Bonds4

About methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate

methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate (PubChem CID 171809039) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
PubChem CID171809039
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-10-6-8-12-7-5-9-13(11-12)14(18)20-4/h5-9,11H,10H2,1-4H3,(H,17,19)/b8-6+
InChIKeyKUIVEIGTXSDXNW-SOFGYWHQSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate
CID 169467804
methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
CID 169468041
methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468079
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
CID 170501800
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
methyl 3-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]benzoate
CID 161118645
tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate
CID 171809365
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
tert-butyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 169468204
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
tert-butyl N-[3-(3-acetamidoprop-1-enyl)phenyl]carbamate
CID 169466624

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
The IUPAC name of methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate (CID 171809039) is methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate is COC(=O)c1cccc(/C=C/CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
The InChIKey is KUIVEIGTXSDXNW-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-10-6-8-12-7-5-9-13(11-12)14(18)20-4/h5-9,11H,10H2,1-4H3,(H,17,19)/b8-6+.
What are the key properties of methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate has a molecular weight of 291.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate is sourced from PubChem (CID 171809039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).