methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate

C11H21NO3 — CID 23261226

IUPACmethyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate
SMILESCOC(=O)/C(=C(/C)NCCCO)C(C)C
InChIInChI=1S/C11H21NO3/c1-8(2)10(11(14)15-4)9(3)12-6-5-7-13/h8,12-13H,5-7H2,1-4H3/b10-9-
InChIKeyIQVZVCXHHUDODA-KTKRTIGZSA-N
MW215.29 g/mol
LogP1.06
Rot. Bonds6

About methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate

methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate (PubChem CID 23261226) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate
PubChem CID23261226
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namemethyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate
SMILESCOC(=O)/C(=C(/C)NCCCO)C(C)C
InChIInChI=1S/C11H21NO3/c1-8(2)10(11(14)15-4)9(3)12-6-5-7-13/h8,12-13H,5-7H2,1-4H3/b10-9-
InChIKeyIQVZVCXHHUDODA-KTKRTIGZSA-N
XLogP1.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate?
The IUPAC name of methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate (CID 23261226) is methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate is COC(=O)/C(=C(/C)NCCCO)C(C)C.
What is the InChIKey of methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate?
The InChIKey is IQVZVCXHHUDODA-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(2)10(11(14)15-4)9(3)12-6-5-7-13/h8,12-13H,5-7H2,1-4H3/b10-9-.
What are the key properties of methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate?
methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate has a molecular weight of 215.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate is sourced from PubChem (CID 23261226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).