(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C16H21FN2O5S — CID 126505850

IUPAC(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCN([C@H]1COC2(CCN(C(=O)O)CC2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O5S/c1-18(25(22,23)14-4-2-12(17)3-5-14)13-10-16(24-11-13)6-8-19(9-7-16)15(20)21/h2-5,13H,6-11H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyGLZASGYDQUYSKU-CYBMUJFWSA-N
MW372.42 g/mol
LogP1.75
Rot. Bonds3

About (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 126505850) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID126505850
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCN([C@H]1COC2(CCN(C(=O)O)CC2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O5S/c1-18(25(22,23)14-4-2-12(17)3-5-14)13-10-16(24-11-13)6-8-19(9-7-16)15(20)21/h2-5,13H,6-11H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyGLZASGYDQUYSKU-CYBMUJFWSA-N
XLogP1.75
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid with MolForge

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Related Compounds

US10858373, Example 6
CID 135251265
US10858373, Example 42
CID 135251285
US10858373, Example 32
CID 135251279
US10858373, Example 33
CID 135251280
N,N-dimethyl-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118740866
8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118744794
US10858373, Example 7
CID 135238383
Carbamate derivative 9
CID 126502770
Carbamate derivative 15
CID 126502896
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126506273
3-[8-(Benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
CID 118740954
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 168324517

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 126505850) is (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CN([C@H]1COC2(CCN(C(=O)O)CC2)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is GLZASGYDQUYSKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21FN2O5S/c1-18(25(22,23)14-4-2-12(17)3-5-14)13-10-16(24-11-13)6-8-19(9-7-16)15(20)21/h2-5,13H,6-11H2,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 126505850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).