methyl 4-(2-carbamoylphenyl)but-3-enoate

C12H13NO3 — CID 170501975

IUPACmethyl 4-(2-carbamoylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccccc1C(N)=O
InChIInChI=1S/C12H13NO3/c1-16-11(14)8-4-6-9-5-2-3-7-10(9)12(13)15/h2-7H,8H2,1H3,(H2,13,15)
InChIKeyNVRZQAYCLHLQKQ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.36
Rot. Bonds4

About methyl 4-(2-carbamoylphenyl)but-3-enoate

methyl 4-(2-carbamoylphenyl)but-3-enoate (PubChem CID 170501975) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-(2-carbamoylphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2-carbamoylphenyl)but-3-enoate
PubChem CID170501975
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 4-(2-carbamoylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccccc1C(N)=O
InChIInChI=1S/C12H13NO3/c1-16-11(14)8-4-6-9-5-2-3-7-10(9)12(13)15/h2-7H,8H2,1H3,(H2,13,15)
InChIKeyNVRZQAYCLHLQKQ-UHFFFAOYSA-N
XLogP1.36
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate
CID 170501221
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
methyl 3-(2-carbamoylanilino)-3-oxopropanoate
CID 25049818
3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid
CID 170500957
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
4-(2-methoxyphenyl)but-3-enamide
CID 170797506
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
methyl 4-(1-benzothiophen-4-yl)but-3-enoate
CID 170501011

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-carbamoylphenyl)but-3-enoate?
The IUPAC name of methyl 4-(2-carbamoylphenyl)but-3-enoate (CID 170501975) is methyl 4-(2-carbamoylphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(2-carbamoylphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(2-carbamoylphenyl)but-3-enoate is COC(=O)CC=Cc1ccccc1C(N)=O.
What is the InChIKey of methyl 4-(2-carbamoylphenyl)but-3-enoate?
The InChIKey is NVRZQAYCLHLQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-11(14)8-4-6-9-5-2-3-7-10(9)12(13)15/h2-7H,8H2,1H3,(H2,13,15).
What are the key properties of methyl 4-(2-carbamoylphenyl)but-3-enoate?
methyl 4-(2-carbamoylphenyl)but-3-enoate has a molecular weight of 219.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-carbamoylphenyl)but-3-enoate is sourced from PubChem (CID 170501975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).