ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate

C10H19NO4 — CID 103261510

IUPACethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate
SMILESC=C(CNC(C)(CO)CO)C(=O)OCC
InChIInChI=1S/C10H19NO4/c1-4-15-9(14)8(2)5-11-10(3,6-12)7-13/h11-13H,2,4-7H2,1,3H3
InChIKeyGPTMCPCUAXTWPF-UHFFFAOYSA-N
MW217.26 g/mol
LogP-0.56
Rot. Bonds7

About ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate

ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate (PubChem CID 103261510) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate
PubChem CID103261510
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Nameethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate
SMILESC=C(CNC(C)(CO)CO)C(=O)OCC
InChIInChI=1S/C10H19NO4/c1-4-15-9(14)8(2)5-11-10(3,6-12)7-13/h11-13H,2,4-7H2,1,3H3
InChIKeyGPTMCPCUAXTWPF-UHFFFAOYSA-N
XLogP-0.56
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.56
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-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate
CID 106149122
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017
ethyl 2-[(2-cyclobutylethylamino)methyl]prop-2-enoate
CID 103265214
ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate
CID 106178121
ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate
CID 103256238
ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate
CID 141340682
ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate
CID 103256132
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
CID 87318044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate (CID 103261510) is ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate is C=C(CNC(C)(CO)CO)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate?
The InChIKey is GPTMCPCUAXTWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-4-15-9(14)8(2)5-11-10(3,6-12)7-13/h11-13H,2,4-7H2,1,3H3.
What are the key properties of ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate?
ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate has a molecular weight of 217.26 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 103261510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).