benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate

C16H20F2N2O2S — CID 137432971

IUPACbenzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCSN1CC2(CCN(C(=O)OCc3ccccc3)CC2(F)F)C1
InChIInChI=1S/C16H20F2N2O2S/c1-23-20-10-15(11-20)7-8-19(12-16(15,17)18)14(21)22-9-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyAFLWZFXSZXCCLG-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.24
Rot. Bonds3

About benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate

benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 137432971) has the molecular formula C16H20F2N2O2S and a molecular weight of 342.41 g/mol. Its IUPAC name is benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID137432971
Molecular FormulaC16H20F2N2O2S
Molecular Weight342.41 g/mol
Exact Mass342.12
IUPAC Namebenzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCSN1CC2(CCN(C(=O)OCc3ccccc3)CC2(F)F)C1
InChIInChI=1S/C16H20F2N2O2S/c1-23-20-10-15(11-20)7-8-19(12-16(15,17)18)14(21)22-9-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyAFLWZFXSZXCCLG-UHFFFAOYSA-N
XLogP3.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl 6,6-difluoro-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 155892862
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 135393291
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066

Frequently Asked Questions

What is the IUPAC name of benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 137432971) is benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate is CSN1CC2(CCN(C(=O)OCc3ccccc3)CC2(F)F)C1.
What is the InChIKey of benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is AFLWZFXSZXCCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2S/c1-23-20-10-15(11-20)7-8-19(12-16(15,17)18)14(21)22-9-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate?
benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 342.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 137432971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).