3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C19H28N2O7S — CID 139486280

IUPAC3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCS(=O)(=O)c1cccc(OC[C@H](O)CNC2COC3(CCN(C(=O)O)CC3)C2)c1
InChIInChI=1S/C19H28N2O7S/c1-29(25,26)17-4-2-3-16(9-17)27-13-15(22)11-20-14-10-19(28-12-14)5-7-21(8-6-19)18(23)24/h2-4,9,14-15,20,22H,5-8,10-13H2,1H3,(H,23,24)/t14?,15-/m1/s1
InChIKeyMQLUJSLCPFTVRG-YSSOQSIOSA-N
MW428.51 g/mol
LogP0.72
Rot. Bonds7

About 3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 139486280) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID139486280
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCS(=O)(=O)c1cccc(OC[C@H](O)CNC2COC3(CCN(C(=O)O)CC3)C2)c1
InChIInChI=1S/C19H28N2O7S/c1-29(25,26)17-4-2-3-16(9-17)27-13-15(22)11-20-14-10-19(28-12-14)5-7-21(8-6-19)18(23)24/h2-4,9,14-15,20,22H,5-8,10-13H2,1H3,(H,23,24)/t14?,15-/m1/s1
InChIKeyMQLUJSLCPFTVRG-YSSOQSIOSA-N
XLogP0.72
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139485594
[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone
CID 139486244
3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680889
1-(3-methylsulfonylphenoxy)-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509390
(2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485423
1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485690
(2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485518
1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509383
(2S)-1-[[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139486023
(2S)-1-[[8-(3H-benzimidazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485596
1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485955
(2S)-1-[[8-[3-(1-ethylpyrazol-4-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485614

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 139486280) is 3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CS(=O)(=O)c1cccc(OC[C@H](O)CNC2COC3(CCN(C(=O)O)CC3)C2)c1.
What is the InChIKey of 3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is MQLUJSLCPFTVRG-YSSOQSIOSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-29(25,26)17-4-2-3-16(9-17)27-13-15(22)11-20-14-10-19(28-12-14)5-7-21(8-6-19)18(23)24/h2-4,9,14-15,20,22H,5-8,10-13H2,1H3,(H,23,24)/t14?,15-/m1/s1.
What are the key properties of 3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 139486280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).