ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate

C12H13NO4 — CID 57001512

IUPACethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate
SMILESC=C(NOC(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10/h4-8,13H,2-3H2,1H3
InChIKeyFFNORCKZQCZSLJ-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.06
Rot. Bonds5

About ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate

ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate (PubChem CID 57001512) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate.

Molecular Properties

Compound Nameethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate
PubChem CID57001512
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate
SMILESC=C(NOC(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10/h4-8,13H,2-3H2,1H3
InChIKeyFFNORCKZQCZSLJ-UHFFFAOYSA-N
XLogP2.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-Propanedione, 1-phenyl-, 2-(O-(ethoxycarbonyl)oxime)
CID 9576244
(Z)-2-amino-4-methoxy-4-methyl-1-phenylpent-2-en-1-one
CID 823186
2-(Hydroxyamino)-2-methyl-1-phenylpropan-1-one
CID 703397
1-Phenyl-1 pound not2-propanedione-2-(O-ethoxycarboxy)oxime
CID 105228
ethyl [(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate
CID 5484747
(Z)-2-amino-1-(4-fluorophenyl)but-2-en-1-one
CID 139293056
Benzamido tert-butyl carbonate
CID 125498000
Benzoylisoxazol-5-one
CID 129777087
3-Methyl-2-nitro-1-phenylbut-2-en-1-one
CID 132518537
(E)-1-(4-fluorophenyl)-2-(hydroxyamino)but-2-en-1-one
CID 2223624
N-tert-Butoxy-2-oxo-2-phenyl-acetamide
CID 10704205
(Z)-3-ethoxy-2-nitro-1-phenylprop-2-en-1-one
CID 121219347

Frequently Asked Questions

What is the IUPAC name of ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate?
The IUPAC name of ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate (CID 57001512) is ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate.
What is the SMILES notation for ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate?
The canonical SMILES for ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate is C=C(NOC(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate?
The InChIKey is FFNORCKZQCZSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10/h4-8,13H,2-3H2,1H3.
What are the key properties of ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate?
ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate has a molecular weight of 235.24 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(3-oxo-3-phenylprop-1-en-2-yl)amino] carbonate is sourced from PubChem (CID 57001512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).