2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate

C16H25NO7 — CID 58611640

IUPAC2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCNC(=O)C(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C16H25NO7/c1-6-16(4,5)15(21)24-10-9-23-14(20)12(18)17-7-8-22-13(19)11(2)3/h2,6-10H2,1,3-5H3,(H,17,18)
InChIKeyNTZXZVCXQVLMLT-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.74
Rot. Bonds9

About 2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate

2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate (PubChem CID 58611640) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
PubChem CID58611640
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCNC(=O)C(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C16H25NO7/c1-6-16(4,5)15(21)24-10-9-23-14(20)12(18)17-7-8-22-13(19)11(2)3/h2,6-10H2,1,3-5H3,(H,17,18)
InChIKeyNTZXZVCXQVLMLT-UHFFFAOYSA-N
XLogP0.74
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 161045438
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
1-O-ethyl 2-O-[2-(2-methylprop-2-enoylamino)ethyl] oxalate
CID 118147420
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
CID 59078170
2-[(2-ethyl-2-methyl-3-oxobutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 58965886
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91574980
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate
CID 153467663
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate (CID 58611640) is 2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate is C=C(C)C(=O)OCCNC(=O)C(=O)OCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate?
The InChIKey is NTZXZVCXQVLMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7/c1-6-16(4,5)15(21)24-10-9-23-14(20)12(18)17-7-8-22-13(19)11(2)3/h2,6-10H2,1,3-5H3,(H,17,18).
What are the key properties of 2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate?
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate has a molecular weight of 343.38 g/mol, XLogP of 0.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58611640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).