methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate

C17H23NO4 — CID 20738477

IUPACmethyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18(4)12-14-8-6-7-13(11-14)9-10-15(19)21-5/h6-11H,12H2,1-5H3/b10-9+
InChIKeyUOXIZGNWDHMIDG-MDZDMXLPSA-N
MW305.37 g/mol
LogP3.24
Rot. Bonds4

About methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate

methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate (PubChem CID 20738477) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
PubChem CID20738477
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18(4)12-14-8-6-7-13(11-14)9-10-15(19)21-5/h6-11H,12H2,1-5H3/b10-9+
InChIKeyUOXIZGNWDHMIDG-MDZDMXLPSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate
CID 107243030
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936292
tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
CID 107242997
methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate
CID 139940086
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate (CID 20738477) is methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate?
The InChIKey is UOXIZGNWDHMIDG-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18(4)12-14-8-6-7-13(11-14)9-10-15(19)21-5/h6-11H,12H2,1-5H3/b10-9+.
What are the key properties of methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 20738477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).