3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile

C19H31ClN4OSi — CID 86708515

IUPAC3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile
SMILESCN[C@@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31ClN4OSi/c1-19(2,3)26(5,6)25-17-12-24(8-7-15(17)23-4)16-10-13(11-21)9-14(22)18(16)20/h9-10,15,17,23H,7-8,12,22H2,1-6H3/t15-,17-/m1/s1
InChIKeyMGRZEQNXWVTEJS-NVXWUHKLSA-N
MW395.02 g/mol
LogP3.98
Rot. Bonds4

About 3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile

3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile (PubChem CID 86708515) has the molecular formula C19H31ClN4OSi and a molecular weight of 395.02 g/mol. Its IUPAC name is 3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile
PubChem CID86708515
Molecular FormulaC19H31ClN4OSi
Molecular Weight395.02 g/mol
Exact Mass394.20
IUPAC Name3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile
SMILESCN[C@@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31ClN4OSi/c1-19(2,3)26(5,6)25-17-12-24(8-7-15(17)23-4)16-10-13(11-21)9-14(22)18(16)20/h9-10,15,17,23H,7-8,12,22H2,1-6H3/t15-,17-/m1/s1
InChIKeyMGRZEQNXWVTEJS-NVXWUHKLSA-N
XLogP3.98
TPSA74.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.02
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile?
The IUPAC name of 3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile (CID 86708515) is 3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile.
What is the SMILES notation for 3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile?
The canonical SMILES for 3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile is CN[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 3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile?
The InChIKey is MGRZEQNXWVTEJS-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H31ClN4OSi/c1-19(2,3)26(5,6)25-17-12-24(8-7-15(17)23-4)16-10-13(11-21)9-14(22)18(16)20/h9-10,15,17,23H,7-8,12,22H2,1-6H3/t15-,17-/m1/s1.
What are the key properties of 3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile?
3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile has a molecular weight of 395.02 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methylamino)piperidin-1-yl]-4-chlorobenzonitrile is sourced from PubChem (CID 86708515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).