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

C18H29ClN4OSi — CID 86708496

IUPAC3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CN(c2cc(C#N)cc(N)c2Cl)CC[C@H]1N
InChIInChI=1S/C18H29ClN4OSi/c1-18(2,3)25(4,5)24-16-11-23(7-6-13(16)21)15-9-12(10-20)8-14(22)17(15)19/h8-9,13,16H,6-7,11,21-22H2,1-5H3/t13-,16-/m1/s1
InChIKeyZKYCXNZPLZMWCT-CZUORRHYSA-N
MW381.00 g/mol
LogP3.72
Rot. Bonds3

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

3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile (PubChem CID 86708496) has the molecular formula C18H29ClN4OSi and a molecular weight of 381.00 g/mol. Its IUPAC name is 3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile
PubChem CID86708496
Molecular FormulaC18H29ClN4OSi
Molecular Weight381.00 g/mol
Exact Mass380.18
IUPAC Name3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CN(c2cc(C#N)cc(N)c2Cl)CC[C@H]1N
InChIInChI=1S/C18H29ClN4OSi/c1-18(2,3)25(4,5)24-16-11-23(7-6-13(16)21)15-9-12(10-20)8-14(22)17(15)19/h8-9,13,16H,6-7,11,21-22H2,1-5H3/t13-,16-/m1/s1
InChIKeyZKYCXNZPLZMWCT-CZUORRHYSA-N
XLogP3.72
TPSA88.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.00
LogP ≤ 53.72
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)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile?
The IUPAC name of 3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile (CID 86708496) is 3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile.
What is the SMILES notation for 3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile?
The canonical SMILES for 3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile is CC(C)(C)[Si](C)(C)O[C@@H]1CN(c2cc(C#N)cc(N)c2Cl)CC[C@H]1N.
What is the InChIKey of 3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile?
The InChIKey is ZKYCXNZPLZMWCT-CZUORRHYSA-N. The full InChI is InChI=1S/C18H29ClN4OSi/c1-18(2,3)25(4,5)24-16-11-23(7-6-13(16)21)15-9-12(10-20)8-14(22)17(15)19/h8-9,13,16H,6-7,11,21-22H2,1-5H3/t13-,16-/m1/s1.
What are the key properties of 3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile?
3-amino-5-[(3R,4R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile has a molecular weight of 381.00 g/mol, XLogP of 3.72, 3 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)-4-amino-3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile is sourced from PubChem (CID 86708496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).