methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate

C13H15NO4 — CID 22150990

IUPACmethyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate
SMILESC=C(C)C(OC(=O)Nc1ccccc1)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-9(2)11(12(15)17-3)18-13(16)14-10-7-5-4-6-8-10/h4-8,11H,1H2,2-3H3,(H,14,16)
InChIKeyILCDWFJXVGIGRB-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.35
Rot. Bonds4

About methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate

methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate (PubChem CID 22150990) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate
PubChem CID22150990
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate
SMILESC=C(C)C(OC(=O)Nc1ccccc1)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-9(2)11(12(15)17-3)18-13(16)14-10-7-5-4-6-8-10/h4-8,11H,1H2,2-3H3,(H,14,16)
InChIKeyILCDWFJXVGIGRB-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150907
methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate
CID 22150963
[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate
CID 173005984
2,3-bis(phenylcarbamoyloxy)butanedioic acid
CID 19011134
2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid
CID 174279250
methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate
CID 14695646
[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate
CID 89196005
CID 68594224
CID 68594224
1,1,1-trifluoropropan-2-yl N-phenylcarbamate
CID 134123596
4-trimethylsilylbut-3-yn-2-yl N-phenylcarbamate
CID 10061224
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
CID 20688817
cobalt;N-phenylacetamide
CID 158689050

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate?
The IUPAC name of methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate (CID 22150990) is methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate.
What is the SMILES notation for methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate?
The canonical SMILES for methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate is C=C(C)C(OC(=O)Nc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate?
The InChIKey is ILCDWFJXVGIGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(2)11(12(15)17-3)18-13(16)14-10-7-5-4-6-8-10/h4-8,11H,1H2,2-3H3,(H,14,16).
What are the key properties of methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate?
methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate has a molecular weight of 249.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate is sourced from PubChem (CID 22150990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).