methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate

C13H21NO4 — CID 142694354

IUPACmethyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate
SMILESC=C(C)C(=O)O/C(CC)=C(\C(=O)OC)C(C)(C)N
InChIInChI=1S/C13H21NO4/c1-7-9(18-11(15)8(2)3)10(12(16)17-6)13(4,5)14/h2,7,14H2,1,3-6H3/b10-9+
InChIKeyLSSATXGLFYEPBB-MDZDMXLPSA-N
MW255.31 g/mol
LogP1.68
Rot. Bonds5

About methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate

methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate (PubChem CID 142694354) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate
PubChem CID142694354
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate
SMILESC=C(C)C(=O)O/C(CC)=C(\C(=O)OC)C(C)(C)N
InChIInChI=1S/C13H21NO4/c1-7-9(18-11(15)8(2)3)10(12(16)17-6)13(4,5)14/h2,7,14H2,1,3-6H3/b10-9+
InChIKeyLSSATXGLFYEPBB-MDZDMXLPSA-N
XLogP1.68
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
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CID 175215744
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methane;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate
CID 174791686
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
formaldehyde;methyl 2-methylprop-2-enoate;methyl propanoate;hydrate
CID 20535483

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate?
The IUPAC name of methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate (CID 142694354) is methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate.
What is the SMILES notation for methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate?
The canonical SMILES for methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate is C=C(C)C(=O)O/C(CC)=C(\C(=O)OC)C(C)(C)N.
What is the InChIKey of methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate?
The InChIKey is LSSATXGLFYEPBB-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H21NO4/c1-7-9(18-11(15)8(2)3)10(12(16)17-6)13(4,5)14/h2,7,14H2,1,3-6H3/b10-9+.
What are the key properties of methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate?
methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2-aminopropan-2-yl)-3-(2-methylprop-2-enoyloxy)pent-2-enoate is sourced from PubChem (CID 142694354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).