(E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one

C12H21NO — CID 170366422

IUPAC(E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@@H]1CCCN1C(C)C
InChIInChI=1S/C12H21NO/c1-10(2)13-9-5-8-12(13)7-4-6-11(3)14/h4,6,10,12H,5,7-9H2,1-3H3/b6-4+/t12-/m1/s1
InChIKeyVSOKATLMDWPNEA-FVOPLDGLSA-N
MW195.31 g/mol
LogP2.39
Rot. Bonds4

About (E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one

(E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one (PubChem CID 170366422) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one
PubChem CID170366422
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@@H]1CCCN1C(C)C
InChIInChI=1S/C12H21NO/c1-10(2)13-9-5-8-12(13)7-4-6-11(3)14/h4,6,10,12H,5,7-9H2,1-3H3/b6-4+/t12-/m1/s1
InChIKeyVSOKATLMDWPNEA-FVOPLDGLSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.39
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

1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propan-2-one
CID 164547301
methyl (Z)-5-(1-propan-2-ylpiperidin-2-yl)pent-3-enoate
CID 117267758
(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal
CID 117266087
[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl acetate
CID 164547816
1-(1-propan-2-ylpiperidin-2-yl)propan-2-one
CID 79537839
(2S)-2-(2-methylpropyl)-1-propan-2-ylpiperidine
CID 167138611
(1-propan-2-ylpyrrolidin-2-yl)methanamine
CID 2762717
3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 170366481
1-[(2R)-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 59945997
[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanamine;hydrochloride
CID 156593878
1-(3-acetylpiperidin-1-yl)-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 170366373
methyl 3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propanoate
CID 162750775

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one (CID 170366422) is (E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one is CC(=O)/C=C/C[C@@H]1CCCN1C(C)C.
What is the InChIKey of (E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one?
The InChIKey is VSOKATLMDWPNEA-FVOPLDGLSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)13-9-5-8-12(13)7-4-6-11(3)14/h4,6,10,12H,5,7-9H2,1-3H3/b6-4+/t12-/m1/s1.
What are the key properties of (E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one?
(E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one has a molecular weight of 195.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one is sourced from PubChem (CID 170366422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).