2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid

C15H27NO4S — CID 166273848

IUPAC2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid
SMILESCCCS(=O)(=O)N1CCC2(CCC(CC(=O)O)CC2)CC1
InChIInChI=1S/C15H27NO4S/c1-2-11-21(19,20)16-9-7-15(8-10-16)5-3-13(4-6-15)12-14(17)18/h13H,2-12H2,1H3,(H,17,18)
InChIKeyBJSAYJDRYRYWHL-UHFFFAOYSA-N
MW317.45 g/mol
LogP2.47
Rot. Bonds5

About 2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid

2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid (PubChem CID 166273848) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid.

Molecular Properties

Compound Name2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid
PubChem CID166273848
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid
SMILESCCCS(=O)(=O)N1CCC2(CCC(CC(=O)O)CC2)CC1
InChIInChI=1S/C15H27NO4S/c1-2-11-21(19,20)16-9-7-15(8-10-16)5-3-13(4-6-15)12-14(17)18/h13H,2-12H2,1H3,(H,17,18)
InChIKeyBJSAYJDRYRYWHL-UHFFFAOYSA-N
XLogP2.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-propylsulfonylpiperidin-4-yl)oxyacetic acid
CID 63876688
2-spiro[5.5]undecan-3-ylacetic acid
CID 83909560
2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 90738914
2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid
CID 79608808
1-(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 168923326
6-propylsulfonyl-1,2,6-triazaspiro[2.5]oct-1-ene
CID 172882114
1-propylsulfonylpiperidine-4-carboxamide
CID 6473107
8-propylsulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride
CID 169490463
4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
CID 60940483
3-cyclopropyl-3-methyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane
CID 171358622
2-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]acetic acid
CID 79609171
2-(4,4-diethylcyclohexyl)acetic acid
CID 123185635

Frequently Asked Questions

What is the IUPAC name of 2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid?
The IUPAC name of 2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid (CID 166273848) is 2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid.
What is the SMILES notation for 2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid?
The canonical SMILES for 2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid is CCCS(=O)(=O)N1CCC2(CCC(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid?
The InChIKey is BJSAYJDRYRYWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-2-11-21(19,20)16-9-7-15(8-10-16)5-3-13(4-6-15)12-14(17)18/h13H,2-12H2,1H3,(H,17,18).
What are the key properties of 2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid?
2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid has a molecular weight of 317.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid is sourced from PubChem (CID 166273848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).