tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate

C15H27NO4 — CID 54131242

IUPACtert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate
SMILESCCOC(=O)C=CCN[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H27NO4/c1-7-19-12(17)9-8-10-16-13(11(2)3)14(18)20-15(4,5)6/h8-9,11,13,16H,7,10H2,1-6H3/t13-/m1/s1
InChIKeyNUNJHNZYZWXSRL-CYBMUJFWSA-N
MW285.38 g/mol
LogP2.06
Rot. Bonds7

About tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate

tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate (PubChem CID 54131242) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate
PubChem CID54131242
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate
SMILESCCOC(=O)C=CCN[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H27NO4/c1-7-19-12(17)9-8-10-16-13(11(2)3)14(18)20-15(4,5)6/h8-9,11,13,16H,7,10H2,1-6H3/t13-/m1/s1
InChIKeyNUNJHNZYZWXSRL-CYBMUJFWSA-N
XLogP2.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate (CID 54131242) is tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate is CCOC(=O)C=CCN[C@@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate?
The InChIKey is NUNJHNZYZWXSRL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H27NO4/c1-7-19-12(17)9-8-10-16-13(11(2)3)14(18)20-15(4,5)6/h8-9,11,13,16H,7,10H2,1-6H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate?
tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate has a molecular weight of 285.38 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate is sourced from PubChem (CID 54131242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).