(Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid

C15H19NO4 — CID 174870943

IUPAC(Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid
SMILESCCCOC(=O)/C(=C/C(=O)O)N(C)Cc1ccccc1
InChIInChI=1S/C15H19NO4/c1-3-9-20-15(19)13(10-14(17)18)16(2)11-12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H,17,18)/b13-10-
InChIKeyXPDFQDOOCIPDGP-RAXLEYEMSA-N
MW277.32 g/mol
LogP2.04
Rot. Bonds7

About (Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid

(Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid (PubChem CID 174870943) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid
PubChem CID174870943
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid
SMILESCCCOC(=O)/C(=C/C(=O)O)N(C)Cc1ccccc1
InChIInChI=1S/C15H19NO4/c1-3-9-20-15(19)13(10-14(17)18)16(2)11-12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H,17,18)/b13-10-
InChIKeyXPDFQDOOCIPDGP-RAXLEYEMSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-[benzyl(methyl)amino]-2-methylhex-4-en-3-one
CID 176921550
N-benzyl-N-methylpentanamide
CID 4629611
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102
[2-[benzyl(methyl)amino]-2-oxoethyl] propanoate
CID 57155799
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
fluoro N-benzyl-N-methylcarbamate
CID 144758254
3-amino-1-benzyl-1-methylurea
CID 43163959
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
2-amino-N-benzyl-N,2-dimethylpentanamide
CID 60848746
propyl 3-phenoxypropanoate
CID 43389568
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid
CID 130891258

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid?
The IUPAC name of (Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid (CID 174870943) is (Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid.
What is the SMILES notation for (Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid?
The canonical SMILES for (Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid is CCCOC(=O)/C(=C/C(=O)O)N(C)Cc1ccccc1.
What is the InChIKey of (Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid?
The InChIKey is XPDFQDOOCIPDGP-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-9-20-15(19)13(10-14(17)18)16(2)11-12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H,17,18)/b13-10-.
What are the key properties of (Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid?
(Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(methyl)amino]-4-oxo-4-propoxybut-2-enoic acid is sourced from PubChem (CID 174870943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).