ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate

C19H27NO5 — CID 134997657

IUPACditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C(\C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C19H27NO5/c1-18(2,3)24-16(21)12-15(17(22)25-19(4,5)6)20(23)13-14-10-8-7-9-11-14/h7-12,23H,13H2,1-6H3/b15-12+
InChIKeyIHPWSBPCTZISLN-NTCAYCPXSA-N
MW349.43 g/mol
LogP3.45
Rot. Bonds5

About ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate

ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate (PubChem CID 134997657) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate.

Molecular Properties

Compound Nameditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate
PubChem CID134997657
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C(\C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C19H27NO5/c1-18(2,3)24-16(21)12-15(17(22)25-19(4,5)6)20(23)13-14-10-8-7-9-11-14/h7-12,23H,13H2,1-6H3/b15-12+
InChIKeyIHPWSBPCTZISLN-NTCAYCPXSA-N
XLogP3.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate?
The IUPAC name of ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate (CID 134997657) is ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate.
What is the SMILES notation for ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate?
The canonical SMILES for ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate is CC(C)(C)OC(=O)/C=C(\C(=O)OC(C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate?
The InChIKey is IHPWSBPCTZISLN-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H27NO5/c1-18(2,3)24-16(21)12-15(17(22)25-19(4,5)6)20(23)13-14-10-8-7-9-11-14/h7-12,23H,13H2,1-6H3/b15-12+.
What are the key properties of ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate?
ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate has a molecular weight of 349.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate is sourced from PubChem (CID 134997657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).