1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol

C12H23NO6 — CID 174490728

IUPAC1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol
SMILESC=C(C)C(=O)OC(C)NC(=O)OCC.CC(O)CO
InChIInChI=1S/C9H15NO4.C3H8O2/c1-5-13-9(12)10-7(4)14-8(11)6(2)3;1-3(5)2-4/h7H,2,5H2,1,3-4H3,(H,10,12);3-5H,2H2,1H3
InChIKeyWCIOKHBNHICWEH-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.56
Rot. Bonds5

About 1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol

1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol (PubChem CID 174490728) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol.

Molecular Properties

Compound Name1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol
PubChem CID174490728
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC Name1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol
SMILESC=C(C)C(=O)OC(C)NC(=O)OCC.CC(O)CO
InChIInChI=1S/C9H15NO4.C3H8O2/c1-5-13-9(12)10-7(4)14-8(11)6(2)3;1-3(5)2-4/h7H,2,5H2,1,3-4H3,(H,10,12);3-5H,2H2,1H3
InChIKeyWCIOKHBNHICWEH-UHFFFAOYSA-N
XLogP0.56
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
ethyl N-(1-hydroxypropyl)carbamate
CID 87232302
1-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 140721028
2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
ethyl acetate;methoxymethane;propane-1,2-diol
CID 175107858
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
1-(ethenylamino)ethyl 2-methylprop-2-enoate
CID 87899404
ethyl N-propan-2-ylcarbamate;propan-2-yl N-propan-2-ylcarbamate
CID 167448544
ethyl N-but-3-en-2-ylcarbamate
CID 55287045
2,3-dihydroxypropanamide;ethyl 2-methylprop-2-enoate
CID 175781994
1-(1,1-diethoxyethylamino)ethyl 2-methylprop-2-enoate
CID 139878668
ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol?
The IUPAC name of 1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol (CID 174490728) is 1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol.
What is the SMILES notation for 1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol?
The canonical SMILES for 1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol is C=C(C)C(=O)OC(C)NC(=O)OCC.CC(O)CO.
What is the InChIKey of 1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol?
The InChIKey is WCIOKHBNHICWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4.C3H8O2/c1-5-13-9(12)10-7(4)14-8(11)6(2)3;1-3(5)2-4/h7H,2,5H2,1,3-4H3,(H,10,12);3-5H,2H2,1H3.
What are the key properties of 1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol?
1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol has a molecular weight of 277.32 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxycarbonylamino)ethyl 2-methylprop-2-enoate;propane-1,2-diol is sourced from PubChem (CID 174490728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).