6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C18H23NO4S — CID 119174750

IUPAC6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCOc1ccc(SCCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C18H23NO4S/c1-23-13-2-4-14(5-3-13)24-11-6-16(20)19-9-7-18(8-10-19)12-15(18)17(21)22/h2-5,15H,6-12H2,1H3,(H,21,22)
InChIKeyRVOLZQWMLSISHE-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.89
Rot. Bonds6

About 6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174750) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174750
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCOc1ccc(SCCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C18H23NO4S/c1-23-13-2-4-14(5-3-13)24-11-6-16(20)19-9-7-18(8-10-19)12-15(18)17(21)22/h2-5,15H,6-12H2,1H3,(H,21,22)
InChIKeyRVOLZQWMLSISHE-UHFFFAOYSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953045
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 31912861
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174466
6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174479
1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 119175892
N-[1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 55484464
3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119487625
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119483336
6-(4-naphthalen-2-ylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514748
6-(3-indol-1-ylpropanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174857
6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175386

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174750) is 6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is COc1ccc(SCCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1.
What is the InChIKey of 6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is RVOLZQWMLSISHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-23-13-2-4-14(5-3-13)24-11-6-16(20)19-9-7-18(8-10-19)12-15(18)17(21)22/h2-5,15H,6-12H2,1H3,(H,21,22).
What are the key properties of 6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 349.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).