1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone

C13H21NO — CID 89232935

IUPAC1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone
SMILESC=C(/C=C\CC)C[C@@H]1CN[C@H](C(C)=O)C1
InChIInChI=1S/C13H21NO/c1-4-5-6-10(2)7-12-8-13(11(3)15)14-9-12/h5-6,12-14H,2,4,7-9H2,1,3H3/b6-5-/t12-,13-/m0/s1
InChIKeyLGNQUDSHRHADIT-IBPBTGAJSA-N
MW207.32 g/mol
LogP2.47
Rot. Bonds5

About 1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone

1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone (PubChem CID 89232935) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone
PubChem CID89232935
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone
SMILESC=C(/C=C\CC)C[C@@H]1CN[C@H](C(C)=O)C1
InChIInChI=1S/C13H21NO/c1-4-5-6-10(2)7-12-8-13(11(3)15)14-9-12/h5-6,12-14H,2,4,7-9H2,1,3H3/b6-5-/t12-,13-/m0/s1
InChIKeyLGNQUDSHRHADIT-IBPBTGAJSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone (CID 89232935) is 1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone is C=C(/C=C\CC)C[C@@H]1CN[C@H](C(C)=O)C1.
What is the InChIKey of 1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone?
The InChIKey is LGNQUDSHRHADIT-IBPBTGAJSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-5-6-10(2)7-12-8-13(11(3)15)14-9-12/h5-6,12-14H,2,4,7-9H2,1,3H3/b6-5-/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone?
1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone has a molecular weight of 207.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[(Z)-2-methylidenehex-3-enyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 89232935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).