tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate

C19H35N3O3S — CID 146092493

IUPACtert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate
SMILESCC(C)CNC(=S)N1CCC([C@@H]2OCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H35N3O3S/c1-13(2)12-20-17(26)22-9-6-14(7-10-22)16-15(8-11-24-16)21-18(23)25-19(3,4)5/h13-16H,6-12H2,1-5H3,(H,20,26)(H,21,23)/t15-,16+/m1/s1
InChIKeyWBZBBOQDWGGGLZ-CVEARBPZSA-N
MW385.57 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate

tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate (PubChem CID 146092493) has the molecular formula C19H35N3O3S and a molecular weight of 385.57 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate
PubChem CID146092493
Molecular FormulaC19H35N3O3S
Molecular Weight385.57 g/mol
Exact Mass385.24
IUPAC Nametert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate
SMILESCC(C)CNC(=S)N1CCC([C@@H]2OCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H35N3O3S/c1-13(2)12-20-17(26)22-9-6-14(7-10-22)16-15(8-11-24-16)21-18(23)25-19(3,4)5/h13-16H,6-12H2,1-5H3,(H,20,26)(H,21,23)/t15-,16+/m1/s1
InChIKeyWBZBBOQDWGGGLZ-CVEARBPZSA-N
XLogP2.91
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 113236850
tert-butyl N-[(3R)-1-(2-methylpropylcarbamoyl)piperidin-3-yl]carbamate
CID 94648216
tert-butyl N-(morpholine-4-carbothioyl)carbamate
CID 24894287
tert-butyl N-[2-(2-methylpropylamino)cycloheptyl]carbamate
CID 103082504
tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate
CID 91827763
tert-butyl N-[2-(2-methylpropanoyl)oxolan-3-yl]carbamate
CID 165467477
tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 130735515
tert-butyl 3-[(2-cyclopropyloxolan-3-yl)amino]propanoate
CID 114119970
tert-butyl N-[(1R,2S)-2-[[(2R)-2-morpholin-4-ylpropyl]amino]cycloheptyl]carbamate
CID 124868723
tert-butyl N-[7-(pentan-2-ylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255519
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxiran-2-ylmethoxy)piperidine-1-carboxylic acid
CID 87497220
2-trimethylsilylethyl (3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 66621710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate (CID 146092493) is tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate is CC(C)CNC(=S)N1CCC([C@@H]2OCC[C@H]2NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate?
The InChIKey is WBZBBOQDWGGGLZ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H35N3O3S/c1-13(2)12-20-17(26)22-9-6-14(7-10-22)16-15(8-11-24-16)21-18(23)25-19(3,4)5/h13-16H,6-12H2,1-5H3,(H,20,26)(H,21,23)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate?
tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate has a molecular weight of 385.57 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate is sourced from PubChem (CID 146092493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).