3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid

C14H25NO5S — CID 175938483

IUPAC3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid
SMILESCC(C)(C)C1(OS(C)(=O)=O)N(C(=O)O)CC12CCCCC2
InChIInChI=1S/C14H25NO5S/c1-12(2,3)14(20-21(4,18)19)13(8-6-5-7-9-13)10-15(14)11(16)17/h5-10H2,1-4H3,(H,16,17)
InChIKeyIJLMQJXALWNROH-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.65
Rot. Bonds2

About 3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid

3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 175938483) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is 3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid
PubChem CID175938483
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid
SMILESCC(C)(C)C1(OS(C)(=O)=O)N(C(=O)O)CC12CCCCC2
InChIInChI=1S/C14H25NO5S/c1-12(2,3)14(20-21(4,18)19)13(8-6-5-7-9-13)10-15(14)11(16)17/h5-10H2,1-4H3,(H,16,17)
InChIKeyIJLMQJXALWNROH-UHFFFAOYSA-N
XLogP2.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1-carbamoyloxycyclohexyl) methanesulfonate
CID 146454370
tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate
CID 175761391
2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid
CID 138968394
(2R)-2-(aminomethyl)-2-tert-butylpiperidine-1-carboxylic acid
CID 66593969
(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 87098828
2-(bromomethyl)-2-tert-butylpiperidine-1-carboxylic acid
CID 172844672
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
1-[(tert-butylsulfonylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443536
2-(1-methylsulfonyloxycyclopropyl)acetic acid
CID 11816387
1-tert-butylcyclohexane-1-sulfonic acid
CID 22930345
(1-tert-butylcyclohexyl) (E)-but-2-enoate
CID 22051816
tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 170562316

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid (CID 175938483) is 3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid is CC(C)(C)C1(OS(C)(=O)=O)N(C(=O)O)CC12CCCCC2.
What is the InChIKey of 3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is IJLMQJXALWNROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-12(2,3)14(20-21(4,18)19)13(8-6-5-7-9-13)10-15(14)11(16)17/h5-10H2,1-4H3,(H,16,17).
What are the key properties of 3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid?
3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 319.42 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 175938483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).