ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate

C17H23NO4 — CID 149254408

IUPACethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-6-21-15(19)12-9-13-7-10-14(11-8-13)18(5)16(20)22-17(2,3)4/h7-12H,6H2,1-5H3/b12-9+
InChIKeyXNZKCKRARSCGMN-FMIVXFBMSA-N
MW305.37 g/mol
LogP3.63
Rot. Bonds4

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

ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 149254408) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
PubChem CID149254408
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-6-21-15(19)12-9-13-7-10-14(11-8-13)18(5)16(20)22-17(2,3)4/h7-12H,6H2,1-5H3/b12-9+
InChIKeyXNZKCKRARSCGMN-FMIVXFBMSA-N
XLogP3.63
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 ≤ 53.63
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

ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 57293438
ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 22113397
tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072
tert-butyl N-methyl-N-[4-[2-(6-methyl-3-pyridinyl)ethenyl]phenyl]carbamate
CID 123401637
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
tert-butyl N-[4-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]phenyl]-N-methylcarbamate
CID 130215373
ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 20702930
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl N-[4-[2-[6-(dimethylamino)-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
CID 123193480
tert-butyl N-[4-[4-(ethylideneamino)-3-ethynylhexa-1,3-dienyl]phenyl]-N-methylcarbamate
CID 123883925
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl N-(4-but-1-en-2-ylphenyl)-N-methylcarbamate
CID 145420366

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate (CID 149254408) is ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is XNZKCKRARSCGMN-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H23NO4/c1-6-21-15(19)12-9-13-7-10-14(11-8-13)18(5)16(20)22-17(2,3)4/h7-12H,6H2,1-5H3/b12-9+.
What are the key properties of ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 149254408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).