tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C19H27N3O2S — CID 123623608

IUPACtert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCc1cccc(N2SC=C[C@]23CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)n1
InChIInChI=1S/C19H27N3O2S/c1-14-7-6-8-16(20-14)22-19(10-12-25-22)9-11-21(15(2)13-19)17(23)24-18(3,4)5/h6-8,10,12,15H,9,11,13H2,1-5H3/t15-,19-/m0/s1
InChIKeyHEYKDAIBHWJVRJ-KXBFYZLASA-N
MW361.51 g/mol
LogP4.53
Rot. Bonds1

About tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 123623608) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID123623608
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Nametert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCc1cccc(N2SC=C[C@]23CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)n1
InChIInChI=1S/C19H27N3O2S/c1-14-7-6-8-16(20-14)22-19(10-12-25-22)9-11-21(15(2)13-19)17(23)24-18(3,4)5/h6-8,10,12,15H,9,11,13H2,1-5H3/t15-,19-/m0/s1
InChIKeyHEYKDAIBHWJVRJ-KXBFYZLASA-N
XLogP4.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 166008850
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67116757
tert-butyl (2S,4S)-4-hydroxy-2-methyl-4-(2-methylpropyl)piperidine-1-carboxylate
CID 129410392
tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl N-methyl-N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 132508976
tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 178084642
tert-butyl (2'S,7S)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169140447
tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
CID 168954589
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 123623608) is tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is Cc1cccc(N2SC=C[C@]23CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)n1.
What is the InChIKey of tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is HEYKDAIBHWJVRJ-KXBFYZLASA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-14-7-6-8-16(20-14)22-19(10-12-25-22)9-11-21(15(2)13-19)17(23)24-18(3,4)5/h6-8,10,12,15H,9,11,13H2,1-5H3/t15-,19-/m0/s1.
What are the key properties of tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 123623608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).