methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate

C17H21NO5 — CID 146076875

IUPACmethyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1ccccc1OCC1CCCO1
InChIInChI=1S/C17H21NO5/c1-21-16(19)9-4-10-18-17(20)14-7-2-3-8-15(14)23-12-13-6-5-11-22-13/h2-4,7-9,13H,5-6,10-12H2,1H3,(H,18,20)/b9-4+
InChIKeyQETMHCQKUBKDSK-RUDMXATFSA-N
MW319.36 g/mol
LogP1.70
Rot. Bonds7

About methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate

methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate (PubChem CID 146076875) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate
PubChem CID146076875
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1ccccc1OCC1CCCO1
InChIInChI=1S/C17H21NO5/c1-21-16(19)9-4-10-18-17(20)14-7-2-3-8-15(14)23-12-13-6-5-11-22-13/h2-4,7-9,13H,5-6,10-12H2,1H3,(H,18,20)/b9-4+
InChIKeyQETMHCQKUBKDSK-RUDMXATFSA-N
XLogP1.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(oxolan-2-ylmethoxy)-N-prop-2-ynylbenzamide
CID 43047937
N-(3-hydroxypropyl)-2-(oxolan-2-ylmethoxy)benzamide
CID 78854576
2-methoxy-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386282
N-[[1-(methoxymethyl)cyclobutyl]methyl]-2-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 100730258
2-(oxolan-2-ylmethoxy)-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 46422005
N-[4-(2-methylpropanoylamino)phenyl]-2-(oxolan-2-ylmethoxy)benzamide
CID 42923990
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
2-(oxolan-2-ylmethoxy)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 43035749
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(oxolan-2-ylmethoxy)benzamide
CID 43034954
2-methyl-5-[[[2-[[(2R)-oxolan-2-yl]methoxy]benzoyl]amino]methyl]furan-3-carboxylic acid
CID 125150340
2-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 30687716
(2R)-4-methyl-2-[[2-[[(2S)-oxolan-2-yl]methoxy]benzoyl]amino]pentanoic acid
CID 125152132

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate (CID 146076875) is methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1ccccc1OCC1CCCO1.
What is the InChIKey of methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate?
The InChIKey is QETMHCQKUBKDSK-RUDMXATFSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-16(19)9-4-10-18-17(20)14-7-2-3-8-15(14)23-12-13-6-5-11-22-13/h2-4,7-9,13H,5-6,10-12H2,1H3,(H,18,20)/b9-4+.
What are the key properties of methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate?
methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate is sourced from PubChem (CID 146076875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).