(E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one

C14H26N2O — CID 58432955

IUPAC(E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCC(C)C[C@H]1CCCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C14H26N2O/c1-12(2)11-13-7-5-10-16(13)14(17)8-6-9-15(3)4/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+/t13-/m1/s1
InChIKeyCJPHAWNBCSHBJK-STMXVASLSA-N
MW238.38 g/mol
LogP2.14
Rot. Bonds5

About (E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 58432955) has the molecular formula C14H26N2O and a molecular weight of 238.38 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one
PubChem CID58432955
Molecular FormulaC14H26N2O
Molecular Weight238.38 g/mol
Exact Mass238.20
IUPAC Name(E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCC(C)C[C@H]1CCCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C14H26N2O/c1-12(2)11-13-7-5-10-16(13)14(17)8-6-9-15(3)4/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+/t13-/m1/s1
InChIKeyCJPHAWNBCSHBJK-STMXVASLSA-N
XLogP2.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one (CID 58432955) is (E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one is CC(C)C[C@H]1CCCN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is CJPHAWNBCSHBJK-STMXVASLSA-N. The full InChI is InChI=1S/C14H26N2O/c1-12(2)11-13-7-5-10-16(13)14(17)8-6-9-15(3)4/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+/t13-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 238.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 58432955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).