ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate

C13H17NO3 — CID 135045197

IUPACethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate
SMILESC=C(CN(O)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C13H17NO3/c1-3-17-13(15)11(2)9-14(16)10-12-7-5-4-6-8-12/h4-8,16H,2-3,9-10H2,1H3
InChIKeyFFFUABNXZDTEIQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.00
Rot. Bonds6

About ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate

ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate (PubChem CID 135045197) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate
PubChem CID135045197
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate
SMILESC=C(CN(O)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C13H17NO3/c1-3-17-13(15)11(2)9-14(16)10-12-7-5-4-6-8-12/h4-8,16H,2-3,9-10H2,1H3
InChIKeyFFFUABNXZDTEIQ-UHFFFAOYSA-N
XLogP2.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-1-phenylmethanamine;ethyl 2-methylprop-2-enoate;hydrochloride
CID 173067916
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
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3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate
CID 11550821
ethyl 2-[(2-phenylethylamino)methyl]prop-2-enoate
CID 103234136
chloromethylbenzene;ethyl 2-aminoprop-2-enoate
CID 21263566
ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate
CID 134849073
ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate
CID 57466037
ethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-phenylprop-2-enoate
CID 23652081
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl 4-[benzyl(2-methoxycarbonylprop-2-enyl)amino]-4-prop-2-enylpiperidine-1-carboxylate
CID 102381818
ethyl 2-[benzyl(pent-4-enoyl)amino]acetate
CID 78917941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate (CID 135045197) is ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate is C=C(CN(O)Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate?
The InChIKey is FFFUABNXZDTEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-13(15)11(2)9-14(16)10-12-7-5-4-6-8-12/h4-8,16H,2-3,9-10H2,1H3.
What are the key properties of ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate?
ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate is sourced from PubChem (CID 135045197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).