ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate

C9H16N2O4 — CID 106178121

IUPACethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate
SMILESC=C(CNCC(O)C(N)=O)C(=O)OCC
InChIInChI=1S/C9H16N2O4/c1-3-15-9(14)6(2)4-11-5-7(12)8(10)13/h7,11-12H,2-5H2,1H3,(H2,10,13)
InChIKeyDABRFKQNBXCFLV-UHFFFAOYSA-N
MW216.24 g/mol
LogP-1.46
Rot. Bonds7

About ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate

ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate (PubChem CID 106178121) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate
PubChem CID106178121
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Nameethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate
SMILESC=C(CNCC(O)C(N)=O)C(=O)OCC
InChIInChI=1S/C9H16N2O4/c1-3-15-9(14)6(2)4-11-5-7(12)8(10)13/h7,11-12H,2-5H2,1H3,(H2,10,13)
InChIKeyDABRFKQNBXCFLV-UHFFFAOYSA-N
XLogP-1.46
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate
CID 103256238
ethyl 2-[(2,2-dicyclopropylethylamino)methyl]prop-2-enoate
CID 103254926
ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate
CID 103265743
2,3-dihydroxypropanamide;ethyl 2-methylprop-2-enoate
CID 175781994
3-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-hydroxypropanamide
CID 106174842
3-(2,2-diethoxyethylamino)-2-hydroxypropanamide
CID 106174370
ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate
CID 106149122
ethyl 2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]prop-2-enoate
CID 103249346
ethyl 2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]prop-2-enoate
CID 103269315
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017
ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate
CID 103256132
3-[(3-ethoxy-2-hydroxypropyl)amino]-2-hydroxypropanamide
CID 106174560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate (CID 106178121) is ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate is C=C(CNCC(O)C(N)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate?
The InChIKey is DABRFKQNBXCFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-3-15-9(14)6(2)4-11-5-7(12)8(10)13/h7,11-12H,2-5H2,1H3,(H2,10,13).
What are the key properties of ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate?
ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of -1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 106178121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).