2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate

C11H19NO3 — CID 170273664

IUPAC2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(O)C(C)=CC
InChIInChI=1S/C11H19NO3/c1-5-9(4)10(13)12-6-7-15-11(14)8(2)3/h5,10,12-13H,2,6-7H2,1,3-4H3
InChIKeyBHTUEZAMOGIWRB-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.98
Rot. Bonds6

About 2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate

2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate (PubChem CID 170273664) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate
PubChem CID170273664
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(O)C(C)=CC
InChIInChI=1S/C11H19NO3/c1-5-9(4)10(13)12-6-7-15-11(14)8(2)3/h5,10,12-13H,2,6-7H2,1,3-4H3
InChIKeyBHTUEZAMOGIWRB-UHFFFAOYSA-N
XLogP0.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate (CID 170273664) is 2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(O)C(C)=CC.
What is the InChIKey of 2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate?
The InChIKey is BHTUEZAMOGIWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-9(4)10(13)12-6-7-15-11(14)8(2)3/h5,10,12-13H,2,6-7H2,1,3-4H3.
What are the key properties of 2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate?
2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-2-methylbut-2-enyl)amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 170273664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).