3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid

C15H19NO6S — CID 154841848

IUPAC3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCC3(C2)OCCO3)cc1
InChIInChI=1S/C15H19NO6S/c17-14(18)6-3-12-1-4-13(5-2-12)23(19,20)16-8-7-15(11-16)21-9-10-22-15/h1-2,4-5H,3,6-11H2,(H,17,18)
InChIKeyPMKLBGDZMLCBJR-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.84
Rot. Bonds5

About 3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid

3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid (PubChem CID 154841848) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid
PubChem CID154841848
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCC3(C2)OCCO3)cc1
InChIInChI=1S/C15H19NO6S/c17-14(18)6-3-12-1-4-13(5-2-12)23(19,20)16-8-7-15(11-16)21-9-10-22-15/h1-2,4-5H,3,6-11H2,(H,17,18)
InChIKeyPMKLBGDZMLCBJR-UHFFFAOYSA-N
XLogP0.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
8-(4-ethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3379058
9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3777515
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806
3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
CID 61405423
2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid
CID 136531151
4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine
CID 43662638
2-oxopropyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316342
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid
CID 167917993
N-cyclopropyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzamide
CID 43817694
1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 157274569

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid (CID 154841848) is 3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)N2CCC3(C2)OCCO3)cc1.
What is the InChIKey of 3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid?
The InChIKey is PMKLBGDZMLCBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c17-14(18)6-3-12-1-4-13(5-2-12)23(19,20)16-8-7-15(11-16)21-9-10-22-15/h1-2,4-5H,3,6-11H2,(H,17,18).
What are the key properties of 3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid?
3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid has a molecular weight of 341.39 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 154841848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).