tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate

C19H28N2O2S — CID 94014313

IUPACtert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N[C@H]2CCSc3ccccc32)C1
InChIInChI=1S/C19H28N2O2S/c1-19(2,3)23-18(22)21-11-6-7-14(13-21)20-16-10-12-24-17-9-5-4-8-15(16)17/h4-5,8-9,14,16,20H,6-7,10-13H2,1-3H3/t14-,16+/m1/s1
InChIKeyLPRLPJGMYKIRJW-ZBFHGGJFSA-N
MW348.51 g/mol
LogP4.21
Rot. Bonds2

About tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate (PubChem CID 94014313) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate
PubChem CID94014313
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Nametert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N[C@H]2CCSc3ccccc32)C1
InChIInChI=1S/C19H28N2O2S/c1-19(2,3)23-18(22)21-11-6-7-14(13-21)20-16-10-12-24-17-9-5-4-8-15(16)17/h4-5,8-9,14,16,20H,6-7,10-13H2,1-3H3/t14-,16+/m1/s1
InChIKeyLPRLPJGMYKIRJW-ZBFHGGJFSA-N
XLogP4.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3R)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]piperidine-1-carboxylate
CID 124907780
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 21187676
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl (3S)-3-[(4-methyl-1,2-dihydropyridin-2-yl)amino]piperidine-1-carboxylate
CID 86340615
tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate
CID 107239349

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate (CID 94014313) is tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](N[C@H]2CCSc3ccccc32)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is LPRLPJGMYKIRJW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-19(2,3)23-18(22)21-11-6-7-14(13-21)20-16-10-12-24-17-9-5-4-8-15(16)17/h4-5,8-9,14,16,20H,6-7,10-13H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 348.51 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 94014313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).