2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate

C30H52N4O11 — CID 158424500

IUPAC2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)NCCC.C=C(C)C(=O)OCCNC(=O)OCCC.C=C(C)C(=O)OCCOC(=O)NCCC
InChIInChI=1S/C10H18N2O3.2C10H17NO4/c1-4-5-11-10(14)12-6-7-15-9(13)8(2)3;1-4-6-15-10(13)11-5-7-14-9(12)8(2)3;1-4-5-11-10(13)15-7-6-14-9(12)8(2)3/h2,4-7H2,1,3H3,(H2,11,12,14);2*2,4-7H2,1,3H3,(H,11,13)
InChIKeyHAWRFJKXSHMLLZ-UHFFFAOYSA-N
MW644.76 g/mol
LogP3.30
Rot. Bonds18

About 2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate

2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate (PubChem CID 158424500) has the molecular formula C30H52N4O11 and a molecular weight of 644.76 g/mol. Its IUPAC name is 2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate
PubChem CID158424500
Molecular FormulaC30H52N4O11
Molecular Weight644.76 g/mol
Exact Mass644.36
IUPAC Name2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)NCCC.C=C(C)C(=O)OCCNC(=O)OCCC.C=C(C)C(=O)OCCOC(=O)NCCC
InChIInChI=1S/C10H18N2O3.2C10H17NO4/c1-4-5-11-10(14)12-6-7-15-9(13)8(2)3;1-4-6-15-10(13)11-5-7-14-9(12)8(2)3;1-4-5-11-10(13)15-7-6-14-9(12)8(2)3/h2,4-7H2,1,3H3,(H2,11,12,14);2*2,4-7H2,1,3H3,(H,11,13)
InChIKeyHAWRFJKXSHMLLZ-UHFFFAOYSA-N
XLogP3.30
TPSA196.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-[2-[ethyl(methyl)amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 174995899
azane;propyl 2-methylprop-2-enoate
CID 172812841
2-(ethylcarbamoyloxy)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 163302346
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-(propylamino)ethyl 2-methylprop-2-enoate
CID 18325626

Frequently Asked Questions

What is the IUPAC name of 2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate (CID 158424500) is 2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)NCCC.C=C(C)C(=O)OCCNC(=O)OCCC.C=C(C)C(=O)OCCOC(=O)NCCC.
What is the InChIKey of 2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
The InChIKey is HAWRFJKXSHMLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3.2C10H17NO4/c1-4-5-11-10(14)12-6-7-15-9(13)8(2)3;1-4-6-15-10(13)11-5-7-14-9(12)8(2)3;1-4-5-11-10(13)15-7-6-14-9(12)8(2)3/h2,4-7H2,1,3H3,(H2,11,12,14);2*2,4-7H2,1,3H3,(H,11,13).
What are the key properties of 2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate has a molecular weight of 644.76 g/mol, XLogP of 3.30, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158424500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).