3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C20H27FN2O2 — CID 3077273

IUPAC3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(C(C)(C)C)C(=O)OC12CCN(CCc1ccc(F)cc1)CC2
InChIInChI=1S/C20H27FN2O2/c1-15-20(25-18(24)23(15)19(2,3)4)10-13-22(14-11-20)12-9-16-5-7-17(21)8-6-16/h5-8H,1,9-14H2,2-4H3
InChIKeyCBNXFZRUMRNVEV-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.97
Rot. Bonds3

About 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 3077273) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID3077273
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(C(C)(C)C)C(=O)OC12CCN(CCc1ccc(F)cc1)CC2
InChIInChI=1S/C20H27FN2O2/c1-15-20(25-18(24)23(15)19(2,3)4)10-13-22(14-11-20)12-9-16-5-7-17(21)8-6-16/h5-8H,1,9-14H2,2-4H3
InChIKeyCBNXFZRUMRNVEV-UHFFFAOYSA-N
XLogP3.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 3077273) is 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C1N(C(C)(C)C)C(=O)OC12CCN(CCc1ccc(F)cc1)CC2.
What is the InChIKey of 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is CBNXFZRUMRNVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-15-20(25-18(24)23(15)19(2,3)4)10-13-22(14-11-20)12-9-16-5-7-17(21)8-6-16/h5-8H,1,9-14H2,2-4H3.
What are the key properties of 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 346.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).