dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate

C21H42K2N2O8S — CID 159644739

IUPACdipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](S)C1.CO.C[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C10H19NO2.C9H17NO2S.CH2O3.CH4O.2K.H/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;1-9(2,3)12-8(11)10-5-4-7(13)6-10;2-1-4-3;1-2;;;/h8H,5-7H2,1-4H3;7,13H,4-6H2,1-3H3;1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1/t8-;7-;;;;;/m11...../s1
InChIKeyMXFRHJIASRRZTR-FXALZIQHSA-M
MW560.84 g/mol
LogP-3.65
Rot. Bonds1

About dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate

dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate (PubChem CID 159644739) has the molecular formula C21H42K2N2O8S and a molecular weight of 560.84 g/mol. Its IUPAC name is dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate.

Molecular Properties

Compound Namedipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate
PubChem CID159644739
Molecular FormulaC21H42K2N2O8S
Molecular Weight560.84 g/mol
Exact Mass560.19
IUPAC Namedipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](S)C1.CO.C[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C10H19NO2.C9H17NO2S.CH2O3.CH4O.2K.H/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;1-9(2,3)12-8(11)10-5-4-7(13)6-10;2-1-4-3;1-2;;;/h8H,5-7H2,1-4H3;7,13H,4-6H2,1-3H3;1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1/t8-;7-;;;;;/m11...../s1
InChIKeyMXFRHJIASRRZTR-FXALZIQHSA-M
XLogP-3.65
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.84
LogP ≤ 5-3.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate
CID 145438130
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate
CID 130156596
tert-butyl 4-[[(3R)-3-sulfanylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 147380366
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340

Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate?
The IUPAC name of dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate (CID 159644739) is dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate.
What is the SMILES notation for dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate?
The canonical SMILES for dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate is CC(C)(C)OC(=O)N1CC[C@@H](S)C1.CO.C[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate?
The InChIKey is MXFRHJIASRRZTR-FXALZIQHSA-M. The full InChI is InChI=1S/C10H19NO2.C9H17NO2S.CH2O3.CH4O.2K.H/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;1-9(2,3)12-8(11)10-5-4-7(13)6-10;2-1-4-3;1-2;;;/h8H,5-7H2,1-4H3;7,13H,4-6H2,1-3H3;1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1/t8-;7-;;;;;/m11...../s1.
What are the key properties of dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate?
dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate has a molecular weight of 560.84 g/mol, XLogP of -3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate is sourced from PubChem (CID 159644739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).