1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone

C16H29NO3 — CID 154931115

IUPAC1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)N1CCC(CCCCCCCCO)(C(C)=O)C1
InChIInChI=1S/C16H29NO3/c1-14(19)16(10-11-17(13-16)15(2)20)9-7-5-3-4-6-8-12-18/h18H,3-13H2,1-2H3
InChIKeyUEIIWPCXMFPFPV-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.54
Rot. Bonds9

About 1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone

1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone (PubChem CID 154931115) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone
PubChem CID154931115
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)N1CCC(CCCCCCCCO)(C(C)=O)C1
InChIInChI=1S/C16H29NO3/c1-14(19)16(10-11-17(13-16)15(2)20)9-7-5-3-4-6-8-12-18/h18H,3-13H2,1-2H3
InChIKeyUEIIWPCXMFPFPV-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone (CID 154931115) is 1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone is CC(=O)N1CCC(CCCCCCCCO)(C(C)=O)C1.
What is the InChIKey of 1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone?
The InChIKey is UEIIWPCXMFPFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-14(19)16(10-11-17(13-16)15(2)20)9-7-5-3-4-6-8-12-18/h18H,3-13H2,1-2H3.
What are the key properties of 1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone?
1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone has a molecular weight of 283.41 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-acetyl-3-(8-hydroxyoctyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 154931115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).