(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one

C10H18N2O — CID 59756812

IUPAC(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
SMILESCN/C(C)=C\C(=O)C1CCCN1C
InChIInChI=1S/C10H18N2O/c1-8(11-2)7-10(13)9-5-4-6-12(9)3/h7,9,11H,4-6H2,1-3H3/b8-7-
InChIKeyHQYXYEQLYRSRGP-FPLPWBNLSA-N
MW182.27 g/mol
LogP0.77
Rot. Bonds3

About (Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one

(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one (PubChem CID 59756812) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
PubChem CID59756812
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
SMILESCN/C(C)=C\C(=O)C1CCCN1C
InChIInChI=1S/C10H18N2O/c1-8(11-2)7-10(13)9-5-4-6-12(9)3/h7,9,11H,4-6H2,1-3H3/b8-7-
InChIKeyHQYXYEQLYRSRGP-FPLPWBNLSA-N
XLogP0.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
CID 59758776
(Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
CID 19422696
(2R)-N-acetyl-1-methylpyrrolidine-2-carboxamide
CID 90115350
4,4-dimethyl-1-(1-methylpyrrolidin-2-yl)pent-2-en-1-one
CID 142070815
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
(2S)-1-methylpyrrolidine-2-carbohydrazide
CID 12522151
1-methylpyrrolidine-2-carboxamide;hydrochloride
CID 66716063
potassium (2S)-1-methylpyrrolidine-2-carboxylate
CID 169244754
3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 86749483

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The IUPAC name of (Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one (CID 59756812) is (Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The canonical SMILES for (Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one is CN/C(C)=C\C(=O)C1CCCN1C.
What is the InChIKey of (Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The InChIKey is HQYXYEQLYRSRGP-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H18N2O/c1-8(11-2)7-10(13)9-5-4-6-12(9)3/h7,9,11H,4-6H2,1-3H3/b8-7-.
What are the key properties of (Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one is sourced from PubChem (CID 59756812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).