2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C19H25ClFNO3 — CID 67403611

IUPAC2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1c1cc(F)cc(Cl)c1
InChIInChI=1S/C19H25ClFNO3/c1-18(2,3)16-15(12-8-13(20)10-14(21)9-12)11-19(25-16)4-6-22(7-5-19)17(23)24/h8-10,15-16H,4-7,11H2,1-3H3,(H,23,24)
InChIKeyAESWLAYVVBTMGL-UHFFFAOYSA-N
MW369.86 g/mol
LogP4.91
Rot. Bonds1

About 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 67403611) has the molecular formula C19H25ClFNO3 and a molecular weight of 369.86 g/mol. Its IUPAC name is 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID67403611
Molecular FormulaC19H25ClFNO3
Molecular Weight369.86 g/mol
Exact Mass369.15
IUPAC Name2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1c1cc(F)cc(Cl)c1
InChIInChI=1S/C19H25ClFNO3/c1-18(2,3)16-15(12-8-13(20)10-14(21)9-12)11-19(25-16)4-6-22(7-5-19)17(23)24/h8-10,15-16H,4-7,11H2,1-3H3,(H,23,24)
InChIKeyAESWLAYVVBTMGL-UHFFFAOYSA-N
XLogP4.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 67403611) is 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is AESWLAYVVBTMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO3/c1-18(2,3)16-15(12-8-13(20)10-14(21)9-12)11-19(25-16)4-6-22(7-5-19)17(23)24/h8-10,15-16H,4-7,11H2,1-3H3,(H,23,24).
What are the key properties of 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 369.86 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 67403611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).