5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride

C9H17FN2O3S — CID 168713572

IUPAC5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride
SMILESCC(C)NCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H17FN2O3S/c1-7(2)11-3-4-12-6-8(5-9(12)13)16(10,14)15/h7-8,11H,3-6H2,1-2H3
InChIKeyZOOOQCVUCPVZQR-UHFFFAOYSA-N
MW252.31 g/mol
LogP-0.12
Rot. Bonds5

About 5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride

5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride (PubChem CID 168713572) has the molecular formula C9H17FN2O3S and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride
PubChem CID168713572
Molecular FormulaC9H17FN2O3S
Molecular Weight252.31 g/mol
Exact Mass252.09
IUPAC Name5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride
SMILESCC(C)NCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H17FN2O3S/c1-7(2)11-3-4-12-6-8(5-9(12)13)16(10,14)15/h7-8,11H,3-6H2,1-2H3
InChIKeyZOOOQCVUCPVZQR-UHFFFAOYSA-N
XLogP-0.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride (CID 168713572) is 5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride is CC(C)NCCN1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride?
The InChIKey is ZOOOQCVUCPVZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O3S/c1-7(2)11-3-4-12-6-8(5-9(12)13)16(10,14)15/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride?
5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride has a molecular weight of 252.31 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).