(3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane

C23H34F2N2O5S — CID 170119805

IUPAC(3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane
SMILESCOCC[C@@]1(C)CCN([C@H]2COC3(CCN(S(=O)(=O)c4ccc(OC(F)F)cc4)CC3)C2)C1
InChIInChI=1S/C23H34F2N2O5S/c1-22(10-14-30-2)7-11-26(17-22)18-15-23(31-16-18)8-12-27(13-9-23)33(28,29)20-5-3-19(4-6-20)32-21(24)25/h3-6,18,21H,7-17H2,1-2H3/t18-,22-/m1/s1
InChIKeyNZRWHIXGAHODAO-XMSQKQJNSA-N
MW488.60 g/mol
LogP3.35
Rot. Bonds8

About (3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane

(3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 170119805) has the molecular formula C23H34F2N2O5S and a molecular weight of 488.60 g/mol. Its IUPAC name is (3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID170119805
Molecular FormulaC23H34F2N2O5S
Molecular Weight488.60 g/mol
Exact Mass488.22
IUPAC Name(3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane
SMILESCOCC[C@@]1(C)CCN([C@H]2COC3(CCN(S(=O)(=O)c4ccc(OC(F)F)cc4)CC3)C2)C1
InChIInChI=1S/C23H34F2N2O5S/c1-22(10-14-30-2)7-11-26(17-22)18-15-23(31-16-18)8-12-27(13-9-23)33(28,29)20-5-3-19(4-6-20)32-21(24)25/h3-6,18,21H,7-17H2,1-2H3/t18-,22-/m1/s1
InChIKeyNZRWHIXGAHODAO-XMSQKQJNSA-N
XLogP3.35
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
4-[4-(difluoromethoxy)phenyl]sulfonyl-9-(2,2-dimethyloxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 169161001
7-[4-(difluoromethoxy)phenyl]sulfonyl-3-morpholin-4-yl-1-oxa-7-azaspiro[3.5]nonane
CID 169143951
8-(4-fluorophenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
CID 169144154
1-[8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-methylpyrrolidin-3-ol
CID 168996174
9-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxan-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane
CID 169161089
[3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777080
(3R)-8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97450586
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 134029023
(3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 97450738
(3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488190
8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131647352

Frequently Asked Questions

What is the IUPAC name of (3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane (CID 170119805) is (3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane is COCC[C@@]1(C)CCN([C@H]2COC3(CCN(S(=O)(=O)c4ccc(OC(F)F)cc4)CC3)C2)C1.
What is the InChIKey of (3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is NZRWHIXGAHODAO-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H34F2N2O5S/c1-22(10-14-30-2)7-11-26(17-22)18-15-23(31-16-18)8-12-27(13-9-23)33(28,29)20-5-3-19(4-6-20)32-21(24)25/h3-6,18,21H,7-17H2,1-2H3/t18-,22-/m1/s1.
What are the key properties of (3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane?
(3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 488.60 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-3-[(3R)-3-(2-methoxyethyl)-3-methylpyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 170119805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).