tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate

C24H39ClN4O3Si — CID 86708516

IUPACtert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H39ClN4O3Si/c1-23(2,3)31-22(30)28(7)18-10-11-29(15-20(18)32-33(8,9)24(4,5)6)19-13-16(14-26)12-17(27)21(19)25/h12-13,18,20H,10-11,15,27H2,1-9H3/t18-,20-/m1/s1
InChIKeyOBUBIHQKWKLOPA-UYAOXDASSA-N
MW495.14 g/mol
LogP5.63
Rot. Bonds4

About tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate

tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate (PubChem CID 86708516) has the molecular formula C24H39ClN4O3Si and a molecular weight of 495.14 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate
PubChem CID86708516
Molecular FormulaC24H39ClN4O3Si
Molecular Weight495.14 g/mol
Exact Mass494.25
IUPAC Nametert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H39ClN4O3Si/c1-23(2,3)31-22(30)28(7)18-10-11-29(15-20(18)32-33(8,9)24(4,5)6)19-13-16(14-26)12-17(27)21(19)25/h12-13,18,20H,10-11,15,27H2,1-9H3/t18-,20-/m1/s1
InChIKeyOBUBIHQKWKLOPA-UYAOXDASSA-N
XLogP5.63
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.14
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate (CID 86708516) is tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate?
The InChIKey is OBUBIHQKWKLOPA-UYAOXDASSA-N. The full InChI is InChI=1S/C24H39ClN4O3Si/c1-23(2,3)31-22(30)28(7)18-10-11-29(15-20(18)32-33(8,9)24(4,5)6)19-13-16(14-26)12-17(27)21(19)25/h12-13,18,20H,10-11,15,27H2,1-9H3/t18-,20-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate has a molecular weight of 495.14 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 86708516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).