(E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one

C9H15NO2 — CID 7019401

IUPAC(E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one
SMILESC[C@H]1O[C@]1(C)C(=O)/C=C/N(C)C
InChIInChI=1S/C9H15NO2/c1-7-9(2,12-7)8(11)5-6-10(3)4/h5-7H,1-4H3/b6-5+/t7-,9+/m1/s1
InChIKeyICKHRVJHIOZULB-FLHCDVKPSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds3

About (E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one (PubChem CID 7019401) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one
PubChem CID7019401
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one
SMILESC[C@H]1O[C@]1(C)C(=O)/C=C/N(C)C
InChIInChI=1S/C9H15NO2/c1-7-9(2,12-7)8(11)5-6-10(3)4/h5-7H,1-4H3/b6-5+/t7-,9+/m1/s1
InChIKeyICKHRVJHIOZULB-FLHCDVKPSA-N
XLogP0.81
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(dimethylamino)-1-[(4R,5R)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 54754006
(E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one
CID 59177998
(E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one
CID 18336852
1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione
CID 57279560
(E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one
CID 69397625
(E)-3-(dimethylamino)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 101272679
(Z)-1-(dimethylamino)-5-methylhex-1-en-3-one
CID 131248590
(E)-1-cyclobutyl-3-(dimethylamino)prop-2-en-1-one
CID 131242801
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
3-(2,3-dimethyloxiran-2-yl)butan-2-one
CID 24972629
3-(dimethylamino)-1-(1-phenylcyclohexyl)prop-2-en-1-one
CID 68911149
(2,3-dimethyloxiran-2-yl) but-2-enoate
CID 174640587

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one (CID 7019401) is (E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one is C[C@H]1O[C@]1(C)C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one?
The InChIKey is ICKHRVJHIOZULB-FLHCDVKPSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7-9(2,12-7)8(11)5-6-10(3)4/h5-7H,1-4H3/b6-5+/t7-,9+/m1/s1.
What are the key properties of (E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one is sourced from PubChem (CID 7019401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).