1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol

C19H26F2N2O4S — CID 168996174

IUPAC1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(C2CC3CCC(C2)N3S(=O)(=O)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C19H26F2N2O4S/c1-19(24)8-9-22(12-19)15-10-13-2-3-14(11-15)23(13)28(25,26)17-6-4-16(5-7-17)27-18(20)21/h4-7,13-15,18,24H,2-3,8-12H2,1H3
InChIKeyREVOSTNZALAPCA-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.43
Rot. Bonds5

About 1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol

1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol (PubChem CID 168996174) has the molecular formula C19H26F2N2O4S and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol
PubChem CID168996174
Molecular FormulaC19H26F2N2O4S
Molecular Weight416.49 g/mol
Exact Mass416.16
IUPAC Name1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(C2CC3CCC(C2)N3S(=O)(=O)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C19H26F2N2O4S/c1-19(24)8-9-22(12-19)15-10-13-2-3-14(11-15)23(13)28(25,26)17-6-4-16(5-7-17)27-18(20)21/h4-7,13-15,18,24H,2-3,8-12H2,1H3
InChIKeyREVOSTNZALAPCA-UHFFFAOYSA-N
XLogP2.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 169161001
4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine
CID 168996180
(3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane
CID 170119805
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103871459
(3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]-1-oxa-8-azaspiro[4.5]decane
CID 169143938
(5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 168996167
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820
8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 25192695
N-[4-(difluoromethoxy)phenyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26894793
1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride
CID 159495314
formic acid;4-piperidin-1-yl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine
CID 171678492
[3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777080

Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol (CID 168996174) is 1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(C2CC3CCC(C2)N3S(=O)(=O)c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is REVOSTNZALAPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O4S/c1-19(24)8-9-22(12-19)15-10-13-2-3-14(11-15)23(13)28(25,26)17-6-4-16(5-7-17)27-18(20)21/h4-7,13-15,18,24H,2-3,8-12H2,1H3.
What are the key properties of 1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol?
1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 416.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 168996174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).