tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate

C25H37FN2O5S — CID 56958975

IUPACtert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C[C@H]2CC(Oc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3F)C[C@H]2C1
InChIInChI=1S/C25H37FN2O5S/c1-25(2,3)33-24(29)20-12-18-14-21(15-19(18)13-20)32-23-6-5-17(11-22(23)26)16-27-7-9-28(10-8-27)34(4,30)31/h5-6,11,18-21H,7-10,12-16H2,1-4H3/t18-,19+,20?,21?
InChIKeyJSJKQVBZQFGNMB-WHSGIHJSSA-N
MW496.65 g/mol
LogP3.43
Rot. Bonds6

About tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate

tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (PubChem CID 56958975) has the molecular formula C25H37FN2O5S and a molecular weight of 496.65 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
PubChem CID56958975
Molecular FormulaC25H37FN2O5S
Molecular Weight496.65 g/mol
Exact Mass496.24
IUPAC Nametert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C[C@H]2CC(Oc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3F)C[C@H]2C1
InChIInChI=1S/C25H37FN2O5S/c1-25(2,3)33-24(29)20-12-18-14-21(15-19(18)13-20)32-23-6-5-17(11-22(23)26)16-27-7-9-28(10-8-27)34(4,30)31/h5-6,11,18-21H,7-10,12-16H2,1-4H3/t18-,19+,20?,21?
InChIKeyJSJKQVBZQFGNMB-WHSGIHJSSA-N
XLogP3.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 55958260
tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine
CID 174628087
tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate
CID 70113985
[4-[[4-[[(3aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-3-bromophenyl]methyl]piperazin-1-yl]-methylsulfanium
CID 163419022
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 51335547
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91773142
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 103947498
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 55829837

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (CID 56958975) is tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is CC(C)(C)OC(=O)C1C[C@H]2CC(Oc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3F)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The InChIKey is JSJKQVBZQFGNMB-WHSGIHJSSA-N. The full InChI is InChI=1S/C25H37FN2O5S/c1-25(2,3)33-24(29)20-12-18-14-21(15-19(18)13-20)32-23-6-5-17(11-22(23)26)16-27-7-9-28(10-8-27)34(4,30)31/h5-6,11,18-21H,7-10,12-16H2,1-4H3/t18-,19+,20?,21?.
What are the key properties of tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate has a molecular weight of 496.65 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is sourced from PubChem (CID 56958975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).