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

C13H15NO4 — CID 167022304

IUPACmethyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
SMILESC=CCOC(=O)Nc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C13H15NO4/c1-3-8-18-13(16)14-11-6-4-10(5-7-11)9-12(15)17-2/h3-7H,1,8-9H2,2H3,(H,14,16)
InChIKeyURXBWOLHGNVYLL-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.14
Rot. Bonds5

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

methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate (PubChem CID 167022304) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
PubChem CID167022304
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
SMILESC=CCOC(=O)Nc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C13H15NO4/c1-3-8-18-13(16)14-11-6-4-10(5-7-11)9-12(15)17-2/h3-7H,1,8-9H2,2H3,(H,14,16)
InChIKeyURXBWOLHGNVYLL-UHFFFAOYSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.14
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

prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066
methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
CID 126853006
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
prop-2-enyl 2-(4-aminophenyl)acetate
CID 91683020
[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
CID 11113084
methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
CID 83290938
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543
prop-2-enyl 2-(4-iodophenyl)acetate
CID 175438229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate (CID 167022304) is methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate is C=CCOC(=O)Nc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate?
The InChIKey is URXBWOLHGNVYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-8-18-13(16)14-11-6-4-10(5-7-11)9-12(15)17-2/h3-7H,1,8-9H2,2H3,(H,14,16).
What are the key properties of methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate?
methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate has a molecular weight of 249.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate is sourced from PubChem (CID 167022304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).