methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate

C17H21NO5 — CID 134853535

IUPACmethyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C\N(Cc1ccccc1)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(21)15(20)18(11-10-14(19)22-4)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3/b11-10-
InChIKeyYCPFCBCXNVKTDL-KHPPLWFESA-N
MW319.36 g/mol
LogP2.04
Rot. Bonds4

About methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate

methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate (PubChem CID 134853535) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate
PubChem CID134853535
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C\N(Cc1ccccc1)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(21)15(20)18(11-10-14(19)22-4)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3/b11-10-
InChIKeyYCPFCBCXNVKTDL-KHPPLWFESA-N
XLogP2.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-tert-Butyl 3-ethyl isoquinoline-2,3(1H)-dicarboxylate
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N-[(1,1-dimethylethoxy)carbonyl]-N-(phenylmethyl)glycine methyl ester
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Benzylmethylamino-1,2-bis(methoxycarbonyl)ethylene
CID 6381219
N-Benzyl-N-ethyl-oxalamic acid ethyl ester
CID 595608
4-Benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione
CID 71492274
Methyl 2-benzyl-1,8-dioxo-2-azaspiro[4.5]deca-3,6,9-triene-3-carboxylate
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methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate
CID 135024276
1-O-tert-butyl 6-O-methyl (3R)-4-benzyl-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate;hydrate
CID 139091104

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate (CID 134853535) is methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate is COC(=O)/C=C\N(Cc1ccccc1)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate?
The InChIKey is YCPFCBCXNVKTDL-KHPPLWFESA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)15(20)18(11-10-14(19)22-4)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3/b11-10-.
What are the key properties of methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate?
methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate is sourced from PubChem (CID 134853535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).