tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate

C15H22N2O2S — CID 102542729

IUPACtert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
SMILESCc1[nH]c(=S)ccc1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O2S/c1-10-11(7-8-13(20)16-10)12-6-5-9-17(12)14(18)19-15(2,3)4/h7-8,12H,5-6,9H2,1-4H3,(H,16,20)
InChIKeyQLKRTKFFZMTMAO-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.12
Rot. Bonds1

About tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 102542729) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
PubChem CID102542729
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nametert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
SMILESCc1[nH]c(=S)ccc1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O2S/c1-10-11(7-8-13(20)16-10)12-6-5-9-17(12)14(18)19-15(2,3)4/h7-8,12H,5-6,9H2,1-4H3,(H,16,20)
InChIKeyQLKRTKFFZMTMAO-UHFFFAOYSA-N
XLogP4.12
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
CID 143322624
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate (CID 102542729) is tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate is Cc1[nH]c(=S)ccc1C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is QLKRTKFFZMTMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-10-11(7-8-13(20)16-10)12-6-5-9-17(12)14(18)19-15(2,3)4/h7-8,12H,5-6,9H2,1-4H3,(H,16,20).
What are the key properties of tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 294.42 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102542729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).