tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate

C16H26N2O5 — CID 10544119

IUPACtert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate
SMILESCOC(=O)CN1CC/C=C/CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)18-10-8-6-5-7-9-17(13(19)11-18)12-14(20)22-4/h5-6H,7-12H2,1-4H3/b6-5+
InChIKeyYYBCAFJXBFYABI-AATRIKPKSA-N
MW326.39 g/mol
LogP1.58
Rot. Bonds2

About tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate

tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate (PubChem CID 10544119) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate
PubChem CID10544119
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate
SMILESCOC(=O)CN1CC/C=C/CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)18-10-8-6-5-7-9-17(13(19)11-18)12-14(20)22-4/h5-6H,7-12H2,1-4H3/b6-5+
InChIKeyYYBCAFJXBFYABI-AATRIKPKSA-N
XLogP1.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate?
The IUPAC name of tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate (CID 10544119) is tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate.
What is the SMILES notation for tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate?
The canonical SMILES for tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate is COC(=O)CN1CC/C=C/CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate?
The InChIKey is YYBCAFJXBFYABI-AATRIKPKSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)18-10-8-6-5-7-9-17(13(19)11-18)12-14(20)22-4/h5-6H,7-12H2,1-4H3/b6-5+.
What are the key properties of tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate?
tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate is sourced from PubChem (CID 10544119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).