tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate

C11H20N2O3S — CID 142743306

IUPACtert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](C(N)=S)C1
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)16-10(15)13-5-4-8(14)7(6-13)9(12)17/h7-8,14H,4-6H2,1-3H3,(H2,12,17)/t7-,8-/m1/s1
InChIKeyWRLADZAHUZDIPU-HTQZYQBOSA-N
MW260.36 g/mol
LogP0.89
Rot. Bonds1

About tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate (PubChem CID 142743306) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate
PubChem CID142743306
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Nametert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](C(N)=S)C1
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)16-10(15)13-5-4-8(14)7(6-13)9(12)17/h7-8,14H,4-6H2,1-3H3,(H2,12,17)/t7-,8-/m1/s1
InChIKeyWRLADZAHUZDIPU-HTQZYQBOSA-N
XLogP0.89
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3S,4R)-4-hydroxy-3-propan-2-ylpiperidine-1-carboxylate
CID 155905155
tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate
CID 178140697
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S,4S)-4-hydroxy-3-(methylamino)piperidine-1-carboxylate
CID 134482174
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate (CID 142743306) is tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](C(N)=S)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate?
The InChIKey is WRLADZAHUZDIPU-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(2,3)16-10(15)13-5-4-8(14)7(6-13)9(12)17/h7-8,14H,4-6H2,1-3H3,(H2,12,17)/t7-,8-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate has a molecular weight of 260.36 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 142743306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).