trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine

C17H30ClNOSSi — CID 172741297

IUPACtrans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCC[C@@H]1NCc1sccc1Cl
InChIInChI=1S/C17H30ClNOSSi/c1-17(2,3)22(4,5)20-15-9-7-6-8-14(15)19-12-16-13(18)10-11-21-16/h10-11,14-15,19H,6-9,12H2,1-5H3/t14-,15-/m0/s1
InChIKeyJDEYYFIPUHGBLJ-GJZGRUSLSA-N
MW360.04 g/mol
LogP5.82
Rot. Bonds5

About trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine

trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine (PubChem CID 172741297) has the molecular formula C17H30ClNOSSi and a molecular weight of 360.04 g/mol. Its IUPAC name is trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine
PubChem CID172741297
Molecular FormulaC17H30ClNOSSi
Molecular Weight360.04 g/mol
Exact Mass359.15
IUPAC Nametrans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCC[C@@H]1NCc1sccc1Cl
InChIInChI=1S/C17H30ClNOSSi/c1-17(2,3)22(4,5)20-15-9-7-6-8-14(15)19-12-16-13(18)10-11-21-16/h10-11,14-15,19H,6-9,12H2,1-5H3/t14-,15-/m0/s1
InChIKeyJDEYYFIPUHGBLJ-GJZGRUSLSA-N
XLogP5.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.04
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine (CID 172741297) is trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine is CC(C)(C)[Si](C)(C)O[C@H]1CCCC[C@@H]1NCc1sccc1Cl.
What is the InChIKey of trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine?
The InChIKey is JDEYYFIPUHGBLJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H30ClNOSSi/c1-17(2,3)22(4,5)20-15-9-7-6-8-14(15)19-12-16-13(18)10-11-21-16/h10-11,14-15,19H,6-9,12H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine?
trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine has a molecular weight of 360.04 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(3-chlorothiophen-2-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 172741297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).