tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate

C22H39N3O3Si — CID 59455656

IUPACtert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC(c2ccncc2N)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H39N3O3Si/c1-21(2,3)27-20(26)25-18-13-15(16-11-12-24-14-17(16)23)9-10-19(18)28-29(7,8)22(4,5)6/h11-12,14-15,18-19H,9-10,13,23H2,1-8H3,(H,25,26)/t15?,18-,19-/m1/s1
InChIKeyYTODXWZQGJBGIX-JCNKGUCWSA-N
MW421.66 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate

tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate (PubChem CID 59455656) has the molecular formula C22H39N3O3Si and a molecular weight of 421.66 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
PubChem CID59455656
Molecular FormulaC22H39N3O3Si
Molecular Weight421.66 g/mol
Exact Mass421.28
IUPAC Nametert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC(c2ccncc2N)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H39N3O3Si/c1-21(2,3)27-20(26)25-18-13-15(16-11-12-24-14-17(16)23)9-10-19(18)28-29(7,8)22(4,5)6/h11-12,14-15,18-19H,9-10,13,23H2,1-8H3,(H,25,26)/t15?,18-,19-/m1/s1
InChIKeyYTODXWZQGJBGIX-JCNKGUCWSA-N
XLogP5.22
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.66
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate (CID 59455656) is tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC(c2ccncc2N)CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate?
The InChIKey is YTODXWZQGJBGIX-JCNKGUCWSA-N. The full InChI is InChI=1S/C22H39N3O3Si/c1-21(2,3)27-20(26)25-18-13-15(16-11-12-24-14-17(16)23)9-10-19(18)28-29(7,8)22(4,5)6/h11-12,14-15,18-19H,9-10,13,23H2,1-8H3,(H,25,26)/t15?,18-,19-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate?
tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate has a molecular weight of 421.66 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate is sourced from PubChem (CID 59455656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).