1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone

C15H23NO2 — CID 143012111

IUPAC1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone
SMILESC=CCC(C=C)CC1C[C@@H](C(C)=O)N(C(C)=O)C1
InChIInChI=1S/C15H23NO2/c1-5-7-13(6-2)8-14-9-15(11(3)17)16(10-14)12(4)18/h5-6,13-15H,1-2,7-10H2,3-4H3/t13?,14?,15-/m0/s1
InChIKeyQTCSLQWMHTWIKE-NRXISQOPSA-N
MW249.35 g/mol
LogP2.58
Rot. Bonds6

About 1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone

1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone (PubChem CID 143012111) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone
PubChem CID143012111
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone
SMILESC=CCC(C=C)CC1C[C@@H](C(C)=O)N(C(C)=O)C1
InChIInChI=1S/C15H23NO2/c1-5-7-13(6-2)8-14-9-15(11(3)17)16(10-14)12(4)18/h5-6,13-15H,1-2,7-10H2,3-4H3/t13?,14?,15-/m0/s1
InChIKeyQTCSLQWMHTWIKE-NRXISQOPSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone (CID 143012111) is 1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone is C=CCC(C=C)CC1C[C@@H](C(C)=O)N(C(C)=O)C1.
What is the InChIKey of 1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone?
The InChIKey is QTCSLQWMHTWIKE-NRXISQOPSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-7-13(6-2)8-14-9-15(11(3)17)16(10-14)12(4)18/h5-6,13-15H,1-2,7-10H2,3-4H3/t13?,14?,15-/m0/s1.
What are the key properties of 1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone?
1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone has a molecular weight of 249.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 143012111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).