5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane

C18H27NO2S — CID 171574960

IUPAC5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane
SMILESCC(C)(C)S(=O)N1CCCC12CC(OCc1ccccc1)C2
InChIInChI=1S/C18H27NO2S/c1-17(2,3)22(20)19-11-7-10-18(19)12-16(13-18)21-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyOFLIUIBZMYXRQD-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.66
Rot. Bonds4

About 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane

5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane (PubChem CID 171574960) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane.

Molecular Properties

Compound Name5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane
PubChem CID171574960
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane
SMILESCC(C)(C)S(=O)N1CCCC12CC(OCc1ccccc1)C2
InChIInChI=1S/C18H27NO2S/c1-17(2,3)22(20)19-11-7-10-18(19)12-16(13-18)21-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyOFLIUIBZMYXRQD-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (7R)-7-methyl-2-phenylmethoxy-8-oxa-5-azaspiro[3.5]nonane-5-carboxylate
CID 121282478
3-phenylmethoxycyclobutane-1,1-diol
CID 170382479
8-(2-methoxyethyl)-3-phenylmethoxy-1-oxa-8-azaspiro[4.5]decane
CID 134074923
cis-(1R,4S)-1,2,2-trimethyl-4-phenylmethoxycyclopentane-1-carboxylic acid
CID 10706618
methyl (2R,8R)-2-phenylmethoxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 164890666
1-hydroxy-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 149153047
1-methoxy-3-phenylmethoxycyclobutan-1-amine
CID 174783197
1-tert-butyl-N-methoxy-N-methyl-3-phenylmethoxycyclobutane-1-carboxamide
CID 146463485
1-phenyl-3-phenylmethoxycyclobutan-1-ol
CID 135138338
3-phenylmethoxy-1-(2,4,5-trimethylphenyl)sulfonylazetidine
CID 53089757
2-tert-butylphenol;cyclobutyloxymethylbenzene
CID 145450512
2,2,6,6-tetramethyl-4-phenylmethoxy-1-[10-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)oxydecoxy]piperidine
CID 15170011

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane?
The IUPAC name of 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane (CID 171574960) is 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane.
What is the SMILES notation for 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane?
The canonical SMILES for 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane is CC(C)(C)S(=O)N1CCCC12CC(OCc1ccccc1)C2.
What is the InChIKey of 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane?
The InChIKey is OFLIUIBZMYXRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-17(2,3)22(20)19-11-7-10-18(19)12-16(13-18)21-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3.
What are the key properties of 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane?
5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane has a molecular weight of 321.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfinyl-2-phenylmethoxy-5-azaspiro[3.4]octane is sourced from PubChem (CID 171574960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).