4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate

C11H19NO4 — CID 145243751

IUPAC4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate
SMILESCCC(N)(CC)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C11H19NO4/c1-4-11(12,5-2)8-16-10(14)7-6-9(13)15-3/h6-7H,4-5,8,12H2,1-3H3/b7-6+
InChIKeyBRPGSCBLLHENQX-VOTSOKGWSA-N
MW229.28 g/mol
LogP0.78
Rot. Bonds6

About 4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate

4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate (PubChem CID 145243751) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate
PubChem CID145243751
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate
SMILESCCC(N)(CC)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C11H19NO4/c1-4-11(12,5-2)8-16-10(14)7-6-9(13)15-3/h6-7H,4-5,8,12H2,1-3H3/b7-6+
InChIKeyBRPGSCBLLHENQX-VOTSOKGWSA-N
XLogP0.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-Amino-3-ethylpentan-2-yl) prop-2-enoate
CID 19837636
(3-Amino-3-ethylpentyl) prop-2-enoate
CID 56983404
(2-Amino-2-ethylbutyl) prop-2-enoate
CID 57112910
(2-Amino-2-methylpropyl) but-2-enoate
CID 141082592
(2-Amino-2-ethylbutyl) prop-2-enoate;sulfuric acid
CID 159540941
[2-Amino-2-(methoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 163756418
(3-Amino-3-ethylpentan-2-yl) prop-2-enoate;hydrochloride
CID 173112922
bis(2-amino-2-methylpropyl) (E)-but-2-enedioate
CID 174605029
diethyl (E)-5-amino-5-prop-2-enylhex-2-enedioate
CID 10658675
diethyl (E)-5-amino-5-ethylhex-2-enedioate
CID 10728930
(3-Ethyl-2-prop-2-enoyloxypentan-3-yl)azanium
CID 23504400

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate (CID 145243751) is 4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate is CCC(N)(CC)COC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate?
The InChIKey is BRPGSCBLLHENQX-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-11(12,5-2)8-16-10(14)7-6-9(13)15-3/h6-7H,4-5,8,12H2,1-3H3/b7-6+.
What are the key properties of 4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate?
4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate has a molecular weight of 229.28 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-amino-2-ethylbutyl) 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 145243751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).