(E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one

C9H16N2O — CID 130533208

IUPAC(E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/CN)C1
InChIInChI=1S/C9H16N2O/c1-8-4-6-11(7-8)9(12)3-2-5-10/h2-3,8H,4-7,10H2,1H3/b3-2+
InChIKeyGWBSJWWONKAIOZ-NSCUHMNNSA-N
MW168.24 g/mol
LogP0.37
Rot. Bonds2

About (E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one

(E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one (PubChem CID 130533208) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
PubChem CID130533208
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/CN)C1
InChIInChI=1S/C9H16N2O/c1-8-4-6-11(7-8)9(12)3-2-5-10/h2-3,8H,4-7,10H2,1H3/b3-2+
InChIKeyGWBSJWWONKAIOZ-NSCUHMNNSA-N
XLogP0.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
CID 147392061
(E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one
CID 130533325
(E)-4-amino-1-morpholin-4-ylbut-2-en-1-one;hydrochloride
CID 134163237
1-[3-(aminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 76933146
3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid
CID 112746837
(Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate
CID 2512801
(E)-1-(aziridin-1-yl)pent-2-en-1-one
CID 131245090
(E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one
CID 144509770
(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 82234854
ethene;1-(3-methylpyrrolidin-1-yl)ethanone
CID 177026606
1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107023837
(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 154845277

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one (CID 130533208) is (E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one is CC1CCN(C(=O)/C=C/CN)C1.
What is the InChIKey of (E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is GWBSJWWONKAIOZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8-4-6-11(7-8)9(12)3-2-5-10/h2-3,8H,4-7,10H2,1H3/b3-2+.
What are the key properties of (E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one?
(E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 130533208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).