methyl 2-[4-(prop-2-enoylamino)phenyl]acetate

C12H13NO3 — CID 14209754

IUPACmethyl 2-[4-(prop-2-enoylamino)phenyl]acetate
SMILESC=CC(=O)Nc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C12H13NO3/c1-3-11(14)13-10-6-4-9(5-7-10)8-12(15)16-2/h3-7H,1,8H2,2H3,(H,13,14)
InChIKeyOUSOLYQOAKIYMK-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.53
Rot. Bonds4

About methyl 2-[4-(prop-2-enoylamino)phenyl]acetate

methyl 2-[4-(prop-2-enoylamino)phenyl]acetate (PubChem CID 14209754) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-[4-(prop-2-enoylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(prop-2-enoylamino)phenyl]acetate
PubChem CID14209754
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-[4-(prop-2-enoylamino)phenyl]acetate
SMILESC=CC(=O)Nc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C12H13NO3/c1-3-11(14)13-10-6-4-9(5-7-10)8-12(15)16-2/h3-7H,1,8H2,2H3,(H,13,14)
InChIKeyOUSOLYQOAKIYMK-UHFFFAOYSA-N
XLogP1.53
TPSA55.40 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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
CID 167022304
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
CID 126853006
[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
N-[4-(4-methoxyphenoxy)phenyl]prop-2-enamide
CID 135290524
methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
CID 115357516
methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
CID 83290938
N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 166427310
N-[4-[2-[(4-methoxyoxan-4-yl)methylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420246
N-[4-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethyl]phenyl]prop-2-enamide
CID 166421133
methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate
CID 70109536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(prop-2-enoylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(prop-2-enoylamino)phenyl]acetate (CID 14209754) is methyl 2-[4-(prop-2-enoylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(prop-2-enoylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(prop-2-enoylamino)phenyl]acetate is C=CC(=O)Nc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(prop-2-enoylamino)phenyl]acetate?
The InChIKey is OUSOLYQOAKIYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-11(14)13-10-6-4-9(5-7-10)8-12(15)16-2/h3-7H,1,8H2,2H3,(H,13,14).
What are the key properties of methyl 2-[4-(prop-2-enoylamino)phenyl]acetate?
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate has a molecular weight of 219.24 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(prop-2-enoylamino)phenyl]acetate is sourced from PubChem (CID 14209754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).