tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium

C21H33ClN2O3S — CID 175975859

IUPACtert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
SMILESCC(C)(C)OC(=O)N1CCC([C@H](N[S+]([O-])C(C)(C)C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H33ClN2O3S/c1-20(2,3)27-19(25)24-13-11-16(12-14-24)18(23-28(26)21(4,5)6)15-7-9-17(22)10-8-15/h7-10,16,18,23H,11-14H2,1-6H3/t18-,28?/m1/s1
InChIKeyBIEZIJQMJDEBIE-KUFXBUICSA-N
MW429.03 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium

tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium (PubChem CID 175975859) has the molecular formula C21H33ClN2O3S and a molecular weight of 429.03 g/mol. Its IUPAC name is tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
PubChem CID175975859
Molecular FormulaC21H33ClN2O3S
Molecular Weight429.03 g/mol
Exact Mass428.19
IUPAC Nametert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
SMILESCC(C)(C)OC(=O)N1CCC([C@H](N[S+]([O-])C(C)(C)C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H33ClN2O3S/c1-20(2,3)27-19(25)24-13-11-16(12-14-24)18(23-28(26)21(4,5)6)15-7-9-17(22)10-8-15/h7-10,16,18,23H,11-14H2,1-6H3/t18-,28?/m1/s1
InChIKeyBIEZIJQMJDEBIE-KUFXBUICSA-N
XLogP5.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.03
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium with MolForge

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Related Compounds

tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
CID 71072832
tert-butyl 4-[1-(4-chlorophenyl)propylcarbamoyl]piperidine-1-carboxylate
CID 24613419
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate
CID 71219472
tert-butyl 4-[[cyclopropyl-(4-methylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 24625912
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate
CID 107236987
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 70916211
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 4-[1-(4-chlorophenyl)-1-hydroxypropyl]piperidine-1-carboxylate
CID 70946864

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium (CID 175975859) is tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium is CC(C)(C)OC(=O)N1CCC([C@H](N[S+]([O-])C(C)(C)C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?
The InChIKey is BIEZIJQMJDEBIE-KUFXBUICSA-N. The full InChI is InChI=1S/C21H33ClN2O3S/c1-20(2,3)27-19(25)24-13-11-16(12-14-24)18(23-28(26)21(4,5)6)15-7-9-17(22)10-8-15/h7-10,16,18,23H,11-14H2,1-6H3/t18-,28?/m1/s1.
What are the key properties of tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?
tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium has a molecular weight of 429.03 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium is sourced from PubChem (CID 175975859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).