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

C11H17NO — CID 177231522

IUPAC(E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CCCN1C1CC1
InChIInChI=1S/C11H17NO/c1-9(13)4-5-10-3-2-8-12(10)11-6-7-11/h4-5,10-11H,2-3,6-8H2,1H3/b5-4+
InChIKeyAQBCFQMPPINKEH-SNAWJCMRSA-N
MW179.26 g/mol
LogP1.76
Rot. Bonds3

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

(E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one (PubChem CID 177231522) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one
PubChem CID177231522
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CCCN1C1CC1
InChIInChI=1S/C11H17NO/c1-9(13)4-5-10-3-2-8-12(10)11-6-7-11/h4-5,10-11H,2-3,6-8H2,1H3/b5-4+
InChIKeyAQBCFQMPPINKEH-SNAWJCMRSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.76
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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Related Compounds

(E)-4-[(2S)-1-ethylpyrrolidin-2-yl]but-3-en-2-one
CID 177231365
(E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane
CID 177231964
(5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 11095242
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 19990612
1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 102330307
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid;hydrochloride
CID 67945691
(E)-4-[(1R,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 102395529
(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 110838436
1-(1-cyclohexylpyrrolidin-2-yl)propan-2-one
CID 79546496
4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 155254907
(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde
CID 101071954

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one (CID 177231522) is (E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one is CC(=O)/C=C/C1CCCN1C1CC1.
What is the InChIKey of (E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one?
The InChIKey is AQBCFQMPPINKEH-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(13)4-5-10-3-2-8-12(10)11-6-7-11/h4-5,10-11H,2-3,6-8H2,1H3/b5-4+.
What are the key properties of (E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one?
(E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one has a molecular weight of 179.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one is sourced from PubChem (CID 177231522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).