2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate

C13H21NO6 — CID 88854736

IUPAC2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
SMILESC=CC(=O)OCCCOC(=O)NCCOC(=O)CCC
InChIInChI=1S/C13H21NO6/c1-3-6-12(16)19-10-7-14-13(17)20-9-5-8-18-11(15)4-2/h4H,2-3,5-10H2,1H3,(H,14,17)
InChIKeyMQRVVPKBWQIBLY-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.18
Rot. Bonds10

About 2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate

2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate (PubChem CID 88854736) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate.

Molecular Properties

Compound Name2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
PubChem CID88854736
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
SMILESC=CC(=O)OCCCOC(=O)NCCOC(=O)CCC
InChIInChI=1S/C13H21NO6/c1-3-6-12(16)19-10-7-14-13(17)20-9-5-8-18-11(15)4-2/h4H,2-3,5-10H2,1H3,(H,14,17)
InChIKeyMQRVVPKBWQIBLY-UHFFFAOYSA-N
XLogP1.18
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
5-(ethoxycarbonylamino)pentyl prop-2-enoate
CID 118485730
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
2-[[2-(butylcarbamoyloxy)ethyl-methylcarbamoyl]amino]ethyl prop-2-enoate
CID 144569647
2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate
CID 164848830
2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate
CID 59645598

Frequently Asked Questions

What is the IUPAC name of 2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate?
The IUPAC name of 2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate (CID 88854736) is 2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate.
What is the SMILES notation for 2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate?
The canonical SMILES for 2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate is C=CC(=O)OCCCOC(=O)NCCOC(=O)CCC.
What is the InChIKey of 2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate?
The InChIKey is MQRVVPKBWQIBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-3-6-12(16)19-10-7-14-13(17)20-9-5-8-18-11(15)4-2/h4H,2-3,5-10H2,1H3,(H,14,17).
What are the key properties of 2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate?
2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate has a molecular weight of 287.31 g/mol, XLogP of 1.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate is sourced from PubChem (CID 88854736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).