[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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Related Compounds

[1-(1-Aminopentan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674791
[1-(3-Aminopentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674792
(1-Octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674812
[5-Oxo-1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674964
tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168675085
[5-Oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675135
[1-(3-Amino-2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675139
[1-(3-Acetamidopropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675213
(1-Dodecyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675260
(1-Decyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675261
(1-Nonyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675262
(1-Octyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675263

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).