(1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one

C9H13NO — CID 5324936

IUPAC(1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one
SMILESC=CC(=O)/C=C1/CC[C@H](C)N1
InChIInChI=1S/C9H13NO/c1-3-9(11)6-8-5-4-7(2)10-8/h3,6-7,10H,1,4-5H2,2H3/b8-6-/t7-/m0/s1
InChIKeyJRMRXERDKOVOLI-VQKCLUMFSA-N
MW151.21 g/mol
LogP1.40
Rot. Bonds2

About (1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one

(1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one (PubChem CID 5324936) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one.

Molecular Properties

Compound Name(1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one
PubChem CID5324936
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one
SMILESC=CC(=O)/C=C1/CC[C@H](C)N1
InChIInChI=1S/C9H13NO/c1-3-9(11)6-8-5-4-7(2)10-8/h3,6-7,10H,1,4-5H2,2H3/b8-6-/t7-/m0/s1
InChIKeyJRMRXERDKOVOLI-VQKCLUMFSA-N
XLogP1.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one?
The IUPAC name of (1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one (CID 5324936) is (1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one.
What is the SMILES notation for (1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one?
The canonical SMILES for (1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one is C=CC(=O)/C=C1/CC[C@H](C)N1.
What is the InChIKey of (1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one?
The InChIKey is JRMRXERDKOVOLI-VQKCLUMFSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-9(11)6-8-5-4-7(2)10-8/h3,6-7,10H,1,4-5H2,2H3/b8-6-/t7-/m0/s1.
What are the key properties of (1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one?
(1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one has a molecular weight of 151.21 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(5S)-5-methylpyrrolidin-2-ylidene]but-3-en-2-one is sourced from PubChem (CID 5324936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).