methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate

C17H23NO2S — CID 178035531

IUPACmethyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC3(CCN2)CC(SC)C3)cc1
InChIInChI=1S/C17H23NO2S/c1-20-16(19)13-5-3-12(4-6-13)15-11-17(7-8-18-15)9-14(10-17)21-2/h3-6,14-15,18H,7-11H2,1-2H3/t14?,15-,17?/m0/s1
InChIKeyMEZVXKLVEQJPOZ-CKDBGZEDSA-N
MW305.44 g/mol
LogP3.41
Rot. Bonds3

About methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate

methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate (PubChem CID 178035531) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate
PubChem CID178035531
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Namemethyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC3(CCN2)CC(SC)C3)cc1
InChIInChI=1S/C17H23NO2S/c1-20-16(19)13-5-3-12(4-6-13)15-11-17(7-8-18-15)9-14(10-17)21-2/h3-6,14-15,18H,7-11H2,1-2H3/t14?,15-,17?/m0/s1
InChIKeyMEZVXKLVEQJPOZ-CKDBGZEDSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate with MolForge

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Related Compounds

methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate
CID 170273726
methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate
CID 169049754
tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate
CID 166158419
methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate
CID 169049737
methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
methyl 5-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)pyridine-2-carboxylate;hydrochloride
CID 170975594
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555
methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
CID 125468766
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
methyl 4-[(2R,4R)-4-(difluoromethoxy)piperidin-2-yl]benzoate
CID 170982626

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate?
The IUPAC name of methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate (CID 178035531) is methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate?
The canonical SMILES for methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate is COC(=O)c1ccc([C@@H]2CC3(CCN2)CC(SC)C3)cc1.
What is the InChIKey of methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate?
The InChIKey is MEZVXKLVEQJPOZ-CKDBGZEDSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-20-16(19)13-5-3-12(4-6-13)15-11-17(7-8-18-15)9-14(10-17)21-2/h3-6,14-15,18H,7-11H2,1-2H3/t14?,15-,17?/m0/s1.
What are the key properties of methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate?
methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate has a molecular weight of 305.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate is sourced from PubChem (CID 178035531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).