tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate

C16H22N2O3S — CID 99641244

IUPACtert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN(C(=O)c2ccc[nH]c2=S)C1
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)11-6-5-9-18(10-11)14(19)12-7-4-8-17-13(12)22/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,17,22)/t11-/m0/s1
InChIKeyWBZYWNPBYMHVJP-NSHDSACASA-N
MW322.43 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate

tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate (PubChem CID 99641244) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
PubChem CID99641244
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nametert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN(C(=O)c2ccc[nH]c2=S)C1
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)11-6-5-9-18(10-11)14(19)12-7-4-8-17-13(12)22/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,17,22)/t11-/m0/s1
InChIKeyWBZYWNPBYMHVJP-NSHDSACASA-N
XLogP2.94
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 99641243
tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 97309183
methyl (3S)-1-(2-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 78919707
tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 102561604
tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate
CID 91648435
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216136
tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 96556479
2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 102560104
(2-sulfanylidene-1H-pyridin-3-yl)-[(3R)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 99621725
(2-ethylmorpholin-4-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43070553
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
methyl (3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 97355286

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate (CID 99641244) is tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN(C(=O)c2ccc[nH]c2=S)C1.
What is the InChIKey of tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is WBZYWNPBYMHVJP-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)11-6-5-9-18(10-11)14(19)12-7-4-8-17-13(12)22/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,17,22)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate?
tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 99641244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).