2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C19H27NO4 — CID 67402456

IUPAC2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1c1cccc(O)c1
InChIInChI=1S/C19H27NO4/c1-18(2,3)16-15(13-5-4-6-14(21)11-13)12-19(24-16)7-9-20(10-8-19)17(22)23/h4-6,11,15-16,21H,7-10,12H2,1-3H3,(H,22,23)
InChIKeyIIZNWTPMTSVRBM-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.82
Rot. Bonds1

About 2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 67402456) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID67402456
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1c1cccc(O)c1
InChIInChI=1S/C19H27NO4/c1-18(2,3)16-15(13-5-4-6-14(21)11-13)12-19(24-16)7-9-20(10-8-19)17(22)23/h4-6,11,15-16,21H,7-10,12H2,1-3H3,(H,22,23)
InChIKeyIIZNWTPMTSVRBM-UHFFFAOYSA-N
XLogP3.82
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 67402456) is 2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1c1cccc(O)c1.
What is the InChIKey of 2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is IIZNWTPMTSVRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-18(2,3)16-15(13-5-4-6-14(21)11-13)12-19(24-16)7-9-20(10-8-19)17(22)23/h4-6,11,15-16,21H,7-10,12H2,1-3H3,(H,22,23).
What are the key properties of 2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 67402456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).