methyl 2-(3-phenylprop-2-enoylamino)acetate

C12H13NO3 — CID 582979

IUPACmethyl 2-(3-phenylprop-2-enoylamino)acetate
SMILESCOC(=O)CNC(=O)C=Cc1ccccc1
InChIInChI=1S/C12H13NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,13,14)
InChIKeyXFAGPDNLMRNSRO-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.99
Rot. Bonds4

About methyl 2-(3-phenylprop-2-enoylamino)acetate

methyl 2-(3-phenylprop-2-enoylamino)acetate (PubChem CID 582979) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-(3-phenylprop-2-enoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-phenylprop-2-enoylamino)acetate
PubChem CID582979
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-(3-phenylprop-2-enoylamino)acetate
SMILESCOC(=O)CNC(=O)C=Cc1ccccc1
InChIInChI=1S/C12H13NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,13,14)
InChIKeyXFAGPDNLMRNSRO-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991851
methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate
CID 43623308
methyl 2-[[2-oxoethyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]acetate
CID 173273881
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
N-(2-oxo-2-pyrimidin-2-ylethyl)-3-phenylprop-2-enamide
CID 151838842

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenylprop-2-enoylamino)acetate?
The IUPAC name of methyl 2-(3-phenylprop-2-enoylamino)acetate (CID 582979) is methyl 2-(3-phenylprop-2-enoylamino)acetate.
What is the SMILES notation for methyl 2-(3-phenylprop-2-enoylamino)acetate?
The canonical SMILES for methyl 2-(3-phenylprop-2-enoylamino)acetate is COC(=O)CNC(=O)C=Cc1ccccc1.
What is the InChIKey of methyl 2-(3-phenylprop-2-enoylamino)acetate?
The InChIKey is XFAGPDNLMRNSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,13,14).
What are the key properties of methyl 2-(3-phenylprop-2-enoylamino)acetate?
methyl 2-(3-phenylprop-2-enoylamino)acetate has a molecular weight of 219.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenylprop-2-enoylamino)acetate is sourced from PubChem (CID 582979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).