[1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C16H31FN2O3S — CID 168675264

IUPAC[1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCCCCCCCNCCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C16H31FN2O3S/c1-2-3-4-5-6-7-9-18-10-8-11-19-13-15(12-16(19)20)14-23(17,21)22/h15,18H,2-14H2,1H3
InChIKeyZEXVSWOXFAPQOH-UHFFFAOYSA-N
MW350.50 g/mol
LogP2.47
Rot. Bonds13

About [1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675264) has the molecular formula C16H31FN2O3S and a molecular weight of 350.50 g/mol. Its IUPAC name is [1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675264
Molecular FormulaC16H31FN2O3S
Molecular Weight350.50 g/mol
Exact Mass350.20
IUPAC Name[1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCCCCCCCNCCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C16H31FN2O3S/c1-2-3-4-5-6-7-9-18-10-8-11-19-13-15(12-16(19)20)14-23(17,21)22/h15,18H,2-14H2,1H3
InChIKeyZEXVSWOXFAPQOH-UHFFFAOYSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675264) is [1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CCCCCCCCNCCCN1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is ZEXVSWOXFAPQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FN2O3S/c1-2-3-4-5-6-7-9-18-10-8-11-19-13-15(12-16(19)20)14-23(17,21)22/h15,18H,2-14H2,1H3.
What are the key properties of [1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 350.50 g/mol, XLogP of 2.47, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(octylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).