tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C28H46ClNO4Si — CID 67405644

IUPACtert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)[Si](Oc1ccc(C2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1Cl)(C(C)C)C(C)C
InChIInChI=1S/C28H46ClNO4Si/c1-19(2)35(20(3)4,21(5)6)34-25-11-10-22(16-24(25)29)23-17-28(32-18-23)12-14-30(15-13-28)26(31)33-27(7,8)9/h10-11,16,19-21,23H,12-15,17-18H2,1-9H3
InChIKeyHJPZATQERUFTHC-UHFFFAOYSA-N
MW524.22 g/mol
LogP8.17
Rot. Bonds6

About tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 67405644) has the molecular formula C28H46ClNO4Si and a molecular weight of 524.22 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID67405644
Molecular FormulaC28H46ClNO4Si
Molecular Weight524.22 g/mol
Exact Mass523.29
IUPAC Nametert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)[Si](Oc1ccc(C2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1Cl)(C(C)C)C(C)C
InChIInChI=1S/C28H46ClNO4Si/c1-19(2)35(20(3)4,21(5)6)34-25-11-10-22(16-24(25)29)23-17-28(32-18-23)12-14-30(15-13-28)26(31)33-27(7,8)9/h10-11,16,19-21,23H,12-15,17-18H2,1-9H3
InChIKeyHJPZATQERUFTHC-UHFFFAOYSA-N
XLogP8.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.22
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 67405644) is tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)[Si](Oc1ccc(C2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1Cl)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is HJPZATQERUFTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46ClNO4Si/c1-19(2)35(20(3)4,21(5)6)34-25-11-10-22(16-24(25)29)23-17-28(32-18-23)12-14-30(15-13-28)26(31)33-27(7,8)9/h10-11,16,19-21,23H,12-15,17-18H2,1-9H3.
What are the key properties of tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 524.22 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 67405644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).