[4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate

C9H14ClNO3 — CID 86736886

IUPAC[4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCl)C(N)=O
InChIInChI=1S/C9H14ClNO3/c1-6(2)9(13)14-4-3-7(5-10)8(11)12/h7H,1,3-5H2,2H3,(H2,11,12)
InChIKeyIVBPMVQODZKHNS-UHFFFAOYSA-N
MW219.67 g/mol
LogP0.84
Rot. Bonds6

About [4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate

[4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate (PubChem CID 86736886) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is [4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate
PubChem CID86736886
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Name[4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCl)C(N)=O
InChIInChI=1S/C9H14ClNO3/c1-6(2)9(13)14-4-3-7(5-10)8(11)12/h7H,1,3-5H2,2H3,(H2,11,12)
InChIKeyIVBPMVQODZKHNS-UHFFFAOYSA-N
XLogP0.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 3-chloro-2-methylpropanoate
CID 169323749
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid
CID 87746717
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid
CID 87771040
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate?
The IUPAC name of [4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate (CID 86736886) is [4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCl)C(N)=O.
What is the InChIKey of [4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate?
The InChIKey is IVBPMVQODZKHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO3/c1-6(2)9(13)14-4-3-7(5-10)8(11)12/h7H,1,3-5H2,2H3,(H2,11,12).
What are the key properties of [4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate?
[4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate has a molecular weight of 219.67 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 86736886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).