(3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H24N2O4S — CID 97118097

IUPAC(3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)N2CCC3(CC2)CN[C@@H](C(=O)O)C3)c1
InChIInChI=1S/C17H24N2O4S/c1-13-3-2-4-14(9-13)11-24(22,23)19-7-5-17(6-8-19)10-15(16(20)21)18-12-17/h2-4,9,15,18H,5-8,10-12H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyULXWWFHNJYBZIX-OAHLLOKOSA-N
MW352.46 g/mol
LogP1.35
Rot. Bonds4

About (3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97118097) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID97118097
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)N2CCC3(CC2)CN[C@@H](C(=O)O)C3)c1
InChIInChI=1S/C17H24N2O4S/c1-13-3-2-4-14(9-13)11-24(22,23)19-7-5-17(6-8-19)10-15(16(20)21)18-12-17/h2-4,9,15,18H,5-8,10-12H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyULXWWFHNJYBZIX-OAHLLOKOSA-N
XLogP1.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72858655
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72939870
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
(3R)-8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97152330
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397246
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110797103

Frequently Asked Questions

What is the IUPAC name of (3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97118097) is (3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1cccc(CS(=O)(=O)N2CCC3(CC2)CN[C@@H](C(=O)O)C3)c1.
What is the InChIKey of (3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ULXWWFHNJYBZIX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13-3-2-4-14(9-13)11-24(22,23)19-7-5-17(6-8-19)10-15(16(20)21)18-12-17/h2-4,9,15,18H,5-8,10-12H2,1H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97118097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).