(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

C15H24N2O4 — CID 54754006

IUPAC(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
SMILESCN(C)/C=C/C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)/C=C/N(C)C
InChIInChI=1S/C15H24N2O4/c1-15(2)20-13(11(18)7-9-16(3)4)14(21-15)12(19)8-10-17(5)6/h7-10,13-14H,1-6H3/b9-7+,10-8+/t13-,14-/m0/s1
InChIKeyRJZIZXOTYOWGPF-FETIZUMASA-N
MW296.37 g/mol
LogP0.80
Rot. Bonds6

About (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

(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 (PubChem CID 54754006) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54754006
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name(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
SMILESCN(C)/C=C/C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)/C=C/N(C)C
InChIInChI=1S/C15H24N2O4/c1-15(2)20-13(11(18)7-9-16(3)4)14(21-15)12(19)8-10-17(5)6/h7-10,13-14H,1-6H3/b9-7+,10-8+/t13-,14-/m0/s1
InChIKeyRJZIZXOTYOWGPF-FETIZUMASA-N
XLogP0.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one
CID 18336852
(E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one
CID 59177998
(E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one
CID 7019401
(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11601660
(E)-1-cyclobutyl-3-(dimethylamino)prop-2-en-1-one
CID 131242801
1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione
CID 57279560
4-N,5-N,2,2-tetramethyl-1,3-dioxolane-4,5-dicarboxamide
CID 3809731
(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10583365
2,2-dimethyl-5-(methylcarbamoyl)-1,3-dioxolane-4-carboxylic acid
CID 59983974
CID 140672703
CID 140672703
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)/C=C/C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)/C=C/N(C)C.
What is the InChIKey of (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?
The InChIKey is RJZIZXOTYOWGPF-FETIZUMASA-N. The full InChI is InChI=1S/C15H24N2O4/c1-15(2)20-13(11(18)7-9-16(3)4)14(21-15)12(19)8-10-17(5)6/h7-10,13-14H,1-6H3/b9-7+,10-8+/t13-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 296.37 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54754006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).