Skip to content

Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate

C16H27FN2O5S — CID 168674676

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-7-5-4-6-13(10-18)19-9-12(8-14(19)20)11-25(17,22)23/h12-13H,4-11H2,1-3H3
InChIKeyYZNCJQIVUPPWDF-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.92
Rot. Bonds3

About Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate

Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate (PubChem CID 168674676) has the molecular formula C16H27FN2O5S and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate
PubChem CID168674676
Molecular FormulaC16H27FN2O5S
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Nametert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-7-5-4-6-13(10-18)19-9-12(8-14(19)20)11-25(17,22)23/h12-13H,4-11H2,1-3H3
InChIKeyYZNCJQIVUPPWDF-UHFFFAOYSA-N
XLogP1.92
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate?
The IUPAC name of Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate (CID 168674676) is tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(N2CC(CS(=O)(=O)F)CC2=O)C1.
What is the InChIKey of Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate?
The InChIKey is YZNCJQIVUPPWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-7-5-4-6-13(10-18)19-9-12(8-14(19)20)11-25(17,22)23/h12-13H,4-11H2,1-3H3.
What are the key properties of Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate?
Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 168674676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.