(E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one

C13H21NO2 — CID 172577019

IUPAC(E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one
SMILESCC(C)C(=O)/C=C/C(C)N1C[C@@H]2CC1CO2
InChIInChI=1S/C13H21NO2/c1-9(2)13(15)5-4-10(3)14-7-12-6-11(14)8-16-12/h4-5,9-12H,6-8H2,1-3H3/b5-4+/t10?,11?,12-/m0/s1
InChIKeyHJHFYJRQXYSINC-XBWAXCBCSA-N
MW223.32 g/mol
LogP1.63
Rot. Bonds4

About (E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one

(E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one (PubChem CID 172577019) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one.

Molecular Properties

Compound Name(E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one
PubChem CID172577019
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one
SMILESCC(C)C(=O)/C=C/C(C)N1C[C@@H]2CC1CO2
InChIInChI=1S/C13H21NO2/c1-9(2)13(15)5-4-10(3)14-7-12-6-11(14)8-16-12/h4-5,9-12H,6-8H2,1-3H3/b5-4+/t10?,11?,12-/m0/s1
InChIKeyHJHFYJRQXYSINC-XBWAXCBCSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one?
The IUPAC name of (E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one (CID 172577019) is (E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one.
What is the SMILES notation for (E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one?
The canonical SMILES for (E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one is CC(C)C(=O)/C=C/C(C)N1C[C@@H]2CC1CO2.
What is the InChIKey of (E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one?
The InChIKey is HJHFYJRQXYSINC-XBWAXCBCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(2)13(15)5-4-10(3)14-7-12-6-11(14)8-16-12/h4-5,9-12H,6-8H2,1-3H3/b5-4+/t10?,11?,12-/m0/s1.
What are the key properties of (E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one?
(E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one is sourced from PubChem (CID 172577019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).