tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate

C17H30N2O4 — CID 170013079

IUPACtert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate
SMILESC=C(CCCCNC(C)=O)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4/c1-13(8-6-7-9-18-14(2)20)15-12-22-11-10-19(15)16(21)23-17(3,4)5/h15H,1,6-12H2,2-5H3,(H,18,20)
InChIKeyAEYYNHKPOGZPAM-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.48
Rot. Bonds6

About tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate

tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate (PubChem CID 170013079) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate
PubChem CID170013079
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nametert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate
SMILESC=C(CCCCNC(C)=O)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4/c1-13(8-6-7-9-18-14(2)20)15-12-22-11-10-19(15)16(21)23-17(3,4)5/h15H,1,6-12H2,2-5H3,(H,18,20)
InChIKeyAEYYNHKPOGZPAM-UHFFFAOYSA-N
XLogP2.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate (CID 170013079) is tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate is C=C(CCCCNC(C)=O)C1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate?
The InChIKey is AEYYNHKPOGZPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-13(8-6-7-9-18-14(2)20)15-12-22-11-10-19(15)16(21)23-17(3,4)5/h15H,1,6-12H2,2-5H3,(H,18,20).
What are the key properties of tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate?
tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-acetamidohex-1-en-2-yl)morpholine-4-carboxylate is sourced from PubChem (CID 170013079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).