prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate

C17H21NO5 — CID 16759051

IUPACprop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(C)c1
InChIInChI=1S/C17H21NO5/c1-5-9-23-16(20)14(12(3)19)15(18-17(21)22-4)13-8-6-7-11(2)10-13/h5-8,10,14-15H,1,9H2,2-4H3,(H,18,21)
InChIKeyJQARYSUJAQJJES-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.33
Rot. Bonds7

About prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate

prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate (PubChem CID 16759051) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate
PubChem CID16759051
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameprop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(C)c1
InChIInChI=1S/C17H21NO5/c1-5-9-23-16(20)14(12(3)19)15(18-17(21)22-4)13-8-6-7-11(2)10-13/h5-8,10,14-15H,1,9H2,2-4H3,(H,18,21)
InChIKeyJQARYSUJAQJJES-UHFFFAOYSA-N
XLogP2.33
TPSA81.70 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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
Prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 16759011
Methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-isopropylphenyl)propanoate
CID 2768159
Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
Prop-2-enyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
CID 16758998
Prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759034
methyl (4R,5S,6R)-6-methyl-2-oxo-4-phenyl-1,3-oxazinane-5-carboxylate
CID 9549881
prop-2-enyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 24039303
Dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate
CID 10541888
Prop-2-enyl 2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759048
Prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759080
methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate
CID 16759084

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate (CID 16759051) is prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate is C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(C)c1.
What is the InChIKey of prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate?
The InChIKey is JQARYSUJAQJJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-9-23-16(20)14(12(3)19)15(18-17(21)22-4)13-8-6-7-11(2)10-13/h5-8,10,14-15H,1,9H2,2-4H3,(H,18,21).
What are the key properties of prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate?
prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate has a molecular weight of 319.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 16759051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).