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

C20H31ClN4O3Si — CID 131732376

IUPACmethyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31ClN4O3Si/c1-20(2,3)29(5,6)28-17-12-25(8-7-15(17)24-19(26)27-4)16-10-13(11-22)9-14(23)18(16)21/h9-10,15,17H,7-8,12,23H2,1-6H3,(H,24,26)/t15-,17-/m1/s1
InChIKeyJHGYKIQUQRNFHF-NVXWUHKLSA-N
MW439.03 g/mol
LogP4.12
Rot. Bonds4

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

methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate (PubChem CID 131732376) has the molecular formula C20H31ClN4O3Si and a molecular weight of 439.03 g/mol. Its IUPAC name is methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate
PubChem CID131732376
Molecular FormulaC20H31ClN4O3Si
Molecular Weight439.03 g/mol
Exact Mass438.19
IUPAC Namemethyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31ClN4O3Si/c1-20(2,3)29(5,6)28-17-12-25(8-7-15(17)24-19(26)27-4)16-10-13(11-22)9-14(23)18(16)21/h9-10,15,17H,7-8,12,23H2,1-6H3,(H,24,26)/t15-,17-/m1/s1
InChIKeyJHGYKIQUQRNFHF-NVXWUHKLSA-N
XLogP4.12
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.03
LogP ≤ 54.12
H-Bond Donors ≤ 52
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 methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate?
The IUPAC name of methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate (CID 131732376) is methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate is COC(=O)N[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 methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate?
The InChIKey is JHGYKIQUQRNFHF-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H31ClN4O3Si/c1-20(2,3)29(5,6)28-17-12-25(8-7-15(17)24-19(26)27-4)16-10-13(11-22)9-14(23)18(16)21/h9-10,15,17H,7-8,12,23H2,1-6H3,(H,24,26)/t15-,17-/m1/s1.
What are the key properties of methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate?
methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate has a molecular weight of 439.03 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4R)-1-(3-amino-2-chloro-5-cyanophenyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate is sourced from PubChem (CID 131732376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).