tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H29NO4 — CID 162415968

IUPACtert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc([C@@H]2CCC3(CCN(C(=O)OC(C)(C)C)CC3)O2)cc1
InChIInChI=1S/C20H29NO4/c1-19(2,3)25-18(22)21-13-11-20(12-14-21)10-9-17(24-20)15-5-7-16(23-4)8-6-15/h5-8,17H,9-14H2,1-4H3/t17-/m0/s1
InChIKeyYETGTYZZWZGYSG-KRWDZBQOSA-N
MW347.46 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 162415968) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID162415968
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc([C@@H]2CCC3(CCN(C(=O)OC(C)(C)C)CC3)O2)cc1
InChIInChI=1S/C20H29NO4/c1-19(2,3)25-18(22)21-13-11-20(12-14-21)10-9-17(24-20)15-5-7-16(23-4)8-6-15/h5-8,17H,9-14H2,1-4H3/t17-/m0/s1
InChIKeyYETGTYZZWZGYSG-KRWDZBQOSA-N
XLogP4.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-{3-[4-(1-Hydroxy-1-propylbutyl)-phenoxy]propyl}piperidine
CID 11978735
1-[4-(3-Piperidin-1-ylpropoxy)phenyl]cyclopentan-1-ol
CID 11978736
4-[4-(3-Piperidin-1-ylpropoxy)phenyl]hepta-1,6-dien-4-ol
CID 11978737
1-[4-(4-Methoxyphenyl)piperidin-1-YL]ethan-1-one
CID 53016296
4-(Tert-butyl)phenyl piperidinecarboxylate
CID 975065
3-(4-Ethoxyphenyl)-1-(piperidin-1-YL)hexan-3-OL
CID 3125347
1-Piperidin-1-yl-3-(4-propoxy-phenyl)-hexan-3-ol
CID 3125349
(1S,5R)-3-[bis(4-methoxyphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10248403
(1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10404824
Ethyl 4-[3-[4-(4-methoxyphenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335350
3-[(4-Methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 45264676
Methyl 4-(3-ethoxyphenyl)piperidine-1-carboxylate
CID 53316948

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 162415968) is tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is COc1ccc([C@@H]2CCC3(CCN(C(=O)OC(C)(C)C)CC3)O2)cc1.
What is the InChIKey of tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is YETGTYZZWZGYSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29NO4/c1-19(2,3)25-18(22)21-13-11-20(12-14-21)10-9-17(24-20)15-5-7-16(23-4)8-6-15/h5-8,17H,9-14H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 162415968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).