1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate

C12H21NO7 — CID 174505022

IUPAC1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(OCC(O)CO)C(=O)OCC
InChIInChI=1S/C12H21NO7/c1-5-18-12(17)13(19-7-10(15)6-14)9(4)20-11(16)8(2)3/h9-10,14-15H,2,5-7H2,1,3-4H3
InChIKeyMDAAXDGZESOJPA-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.19
Rot. Bonds8

About 1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate

1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate (PubChem CID 174505022) has the molecular formula C12H21NO7 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate
PubChem CID174505022
Molecular FormulaC12H21NO7
Molecular Weight291.30 g/mol
Exact Mass291.13
IUPAC Name1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(OCC(O)CO)C(=O)OCC
InChIInChI=1S/C12H21NO7/c1-5-18-12(17)13(19-7-10(15)6-14)9(4)20-11(16)8(2)3/h9-10,14-15H,2,5-7H2,1,3-4H3
InChIKeyMDAAXDGZESOJPA-UHFFFAOYSA-N
XLogP0.19
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate
CID 174505052
1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol
CID 174490728
sodium ethyl 2-methylprop-2-enoate
CID 23346885
[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 87773582
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 19734689
ethyl acetate;propane-1,2,3-triol
CID 23448368
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
2,3-dihydroxypropanamide;ethyl 2-methylprop-2-enoate
CID 175781994
ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate
CID 160770913
ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate (CID 174505022) is 1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)N(OCC(O)CO)C(=O)OCC.
What is the InChIKey of 1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate?
The InChIKey is MDAAXDGZESOJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO7/c1-5-18-12(17)13(19-7-10(15)6-14)9(4)20-11(16)8(2)3/h9-10,14-15H,2,5-7H2,1,3-4H3.
What are the key properties of 1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate?
1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate has a molecular weight of 291.30 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174505022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).