tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate

C16H22ClN3O2S — CID 176919888

IUPACtert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
SMILESCc1nc(Cl)ccc1SN1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22ClN3O2S/c1-11-12(5-6-13(17)18-11)23-20-9-16(10-20)7-19(8-16)14(21)22-15(2,3)4/h5-6H,7-10H2,1-4H3
InChIKeyPEXBYQBJBUKZTM-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate

tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate (PubChem CID 176919888) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
PubChem CID176919888
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Nametert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
SMILESCc1nc(Cl)ccc1SN1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22ClN3O2S/c1-11-12(5-6-13(17)18-11)23-20-9-16(10-20)7-19(8-16)14(21)22-15(2,3)4/h5-6H,7-10H2,1-4H3
InChIKeyPEXBYQBJBUKZTM-UHFFFAOYSA-N
XLogP3.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 169160869
tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196718
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 169160995
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 4-[(6-chloro-2-methyl-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168678049
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl 6-(6-fluoro-3-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 70822327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
The IUPAC name of tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate (CID 176919888) is tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate is Cc1nc(Cl)ccc1SN1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
The InChIKey is PEXBYQBJBUKZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-11-12(5-6-13(17)18-11)23-20-9-16(10-20)7-19(8-16)14(21)22-15(2,3)4/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate has a molecular weight of 355.89 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 176919888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).