tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate

C22H34N2O3S — CID 53362447

IUPACtert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
SMILESCC(=O)SC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)[C@H](C)c1ccccc1
InChIInChI=1S/C22H34N2O3S/c1-16(18-10-8-7-9-11-18)23(6)20-14-24(21(26)27-22(3,4)5)13-12-19(20)15-28-17(2)25/h7-11,16,19-20H,12-15H2,1-6H3/t16-,19+,20+/m1/s1
InChIKeyXZVRINSJFUCHNT-UXPWSPDFSA-N
MW406.59 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate

tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate (PubChem CID 53362447) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
PubChem CID53362447
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Nametert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
SMILESCC(=O)SC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)[C@H](C)c1ccccc1
InChIInChI=1S/C22H34N2O3S/c1-16(18-10-8-7-9-11-18)23(6)20-14-24(21(26)27-22(3,4)5)13-12-19(20)15-28-17(2)25/h7-11,16,19-20H,12-15H2,1-6H3/t16-,19+,20+/m1/s1
InChIKeyXZVRINSJFUCHNT-UXPWSPDFSA-N
XLogP4.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate (CID 53362447) is tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate is CC(=O)SC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)[C@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate?
The InChIKey is XZVRINSJFUCHNT-UXPWSPDFSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-16(18-10-8-7-9-11-18)23(6)20-14-24(21(26)27-22(3,4)5)13-12-19(20)15-28-17(2)25/h7-11,16,19-20H,12-15H2,1-6H3/t16-,19+,20+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate has a molecular weight of 406.59 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(acetylsulfanylmethyl)-3-[methyl-[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 53362447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).