methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate

C12H14N2O4 — CID 103879653

IUPACmethyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1cccnc1
InChIInChI=1S/C12H14N2O4/c1-18-12(17)10(15)8-14-11(16)5-4-9-3-2-6-13-7-9/h2-7,10,15H,8H2,1H3,(H,14,16)/b5-4+
InChIKeyGRSQZDCPJACHAP-SNAWJCMRSA-N
MW250.25 g/mol
LogP-0.26
Rot. Bonds5

About methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate

methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate (PubChem CID 103879653) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate
PubChem CID103879653
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1cccnc1
InChIInChI=1S/C12H14N2O4/c1-18-12(17)10(15)8-14-11(16)5-4-9-3-2-6-13-7-9/h2-7,10,15H,8H2,1H3,(H,14,16)/b5-4+
InChIKeyGRSQZDCPJACHAP-SNAWJCMRSA-N
XLogP-0.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
(E)-N-[(2S)-2-phenoxypropyl]-3-pyridin-3-ylprop-2-enamide
CID 95378350
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-N-[2-hydroxy-2-[3-(2-oxopropoxy)phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 20701386
(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-pyridin-3-ylprop-2-enamide
CID 113343229
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103879637
(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
(E)-N-[(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-pyridin-3-ylprop-2-enamide
CID 98727647
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate (CID 103879653) is methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate is COC(=O)C(O)CNC(=O)/C=C/c1cccnc1.
What is the InChIKey of methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate?
The InChIKey is GRSQZDCPJACHAP-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-12(17)10(15)8-14-11(16)5-4-9-3-2-6-13-7-9/h2-7,10,15H,8H2,1H3,(H,14,16)/b5-4+.
What are the key properties of methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate?
methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate has a molecular weight of 250.25 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 103879653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).