1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate

C8H12ClNO3 — CID 19987096

IUPAC1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(Cl)C(C)=O
InChIInChI=1S/C8H12ClNO3/c1-5(2)8(12)13-7(4)10(9)6(3)11/h7H,1H2,2-4H3
InChIKeyIOQLUUHSFIDKJT-UHFFFAOYSA-N
MW205.64 g/mol
LogP1.45
Rot. Bonds3

About 1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate

1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate (PubChem CID 19987096) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is 1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate
PubChem CID19987096
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(Cl)C(C)=O
InChIInChI=1S/C8H12ClNO3/c1-5(2)8(12)13-7(4)10(9)6(3)11/h7H,1H2,2-4H3
InChIKeyIOQLUUHSFIDKJT-UHFFFAOYSA-N
XLogP1.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide
CID 19073826
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
diaminomethyl 2-methylprop-2-enoate
CID 18522879
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
1-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 140721028
1-(ethenylamino)ethyl 2-methylprop-2-enoate
CID 87899404
azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
CID 87146988

Frequently Asked Questions

What is the IUPAC name of 1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate (CID 19987096) is 1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)N(Cl)C(C)=O.
What is the InChIKey of 1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate?
The InChIKey is IOQLUUHSFIDKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-5(2)8(12)13-7(4)10(9)6(3)11/h7H,1H2,2-4H3.
What are the key properties of 1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate?
1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate has a molecular weight of 205.64 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl(chloro)amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19987096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).