tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate

C19H25NO4 — CID 123989266

IUPACtert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C2CCC3(COC(=O)N3)C2)cc1
InChIInChI=1S/C19H25NO4/c1-18(2,3)24-16(21)10-13-4-6-14(7-5-13)15-8-9-19(11-15)12-23-17(22)20-19/h4-7,15H,8-12H2,1-3H3,(H,20,22)
InChIKeyFVPNKZJQHZSTPV-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate

tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate (PubChem CID 123989266) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate
PubChem CID123989266
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C2CCC3(COC(=O)N3)C2)cc1
InChIInChI=1S/C19H25NO4/c1-18(2,3)24-16(21)10-13-4-6-14(7-5-13)15-8-9-19(11-15)12-23-17(22)20-19/h4-7,15H,8-12H2,1-3H3,(H,20,22)
InChIKeyFVPNKZJQHZSTPV-UHFFFAOYSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate (CID 123989266) is tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C2CCC3(COC(=O)N3)C2)cc1.
What is the InChIKey of tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate?
The InChIKey is FVPNKZJQHZSTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-18(2,3)24-16(21)10-13-4-6-14(7-5-13)15-8-9-19(11-15)12-23-17(22)20-19/h4-7,15H,8-12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate?
tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate has a molecular weight of 331.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate is sourced from PubChem (CID 123989266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).