[(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate

C15H20N2O3 — CID 134963517

IUPAC[(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate
SMILESC=CCN(Cc1ccccc1)/C(=N\O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H20N2O3/c1-4-10-17(11-14-8-6-5-7-9-14)15(16-19)12(2)20-13(3)18/h4-9,12,19H,1,10-11H2,2-3H3/b16-15-/t12-/m0/s1
InChIKeyYWJPLLDRCXARHX-SUQMRRJOSA-N
MW276.34 g/mol
LogP2.41
Rot. Bonds6

About [(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate

[(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate (PubChem CID 134963517) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is [(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate.

Molecular Properties

Compound Name[(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate
PubChem CID134963517
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name[(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate
SMILESC=CCN(Cc1ccccc1)/C(=N\O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H20N2O3/c1-4-10-17(11-14-8-6-5-7-9-14)15(16-19)12(2)20-13(3)18/h4-9,12,19H,1,10-11H2,2-3H3/b16-15-/t12-/m0/s1
InChIKeyYWJPLLDRCXARHX-SUQMRRJOSA-N
XLogP2.41
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid
CID 130696057
N-benzyl-2,2-dichloro-N-prop-2-enylacetamide
CID 10083827
1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea
CID 86987076
2-[benzyl(prop-2-enyl)amino]propanoic acid
CID 119134454
N-benzyl-2-fluoro-N-prop-2-enylprop-2-enamide
CID 71369406
N,N-dibenzylbut-3-enamide
CID 134848345
N-benzyl-N-prop-2-enylcarbamodithioate
CID 171600521
N-benzyl-3-hydroxy-N-prop-2-enylpent-4-enamide
CID 134893638
(E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one
CID 135043163
2-[benzyl(methyl)amino]-N,N-bis(prop-2-enyl)acetamide
CID 54808897
1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
sodium N-benzyl-N-prop-2-enylcarbamodithioate
CID 118484135

Frequently Asked Questions

What is the IUPAC name of [(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate?
The IUPAC name of [(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate (CID 134963517) is [(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate.
What is the SMILES notation for [(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate?
The canonical SMILES for [(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate is C=CCN(Cc1ccccc1)/C(=N\O)[C@H](C)OC(C)=O.
What is the InChIKey of [(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate?
The InChIKey is YWJPLLDRCXARHX-SUQMRRJOSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-10-17(11-14-8-6-5-7-9-14)15(16-19)12(2)20-13(3)18/h4-9,12,19H,1,10-11H2,2-3H3/b16-15-/t12-/m0/s1.
What are the key properties of [(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate?
[(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate has a molecular weight of 276.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,2S)-1-[benzyl(prop-2-enyl)amino]-1-hydroxyiminopropan-2-yl] acetate is sourced from PubChem (CID 134963517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).