3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

C21H29NO3 — CID 67995942

IUPAC3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESC[C@@H](c1ccc(C(C)(C)C)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C21H29NO3/c1-15(16-5-7-17(8-6-16)20(2,3)4)22-14-13-21(25-19(22)24)11-9-18(23)10-12-21/h5-8,15H,9-14H2,1-4H3/t15-/m0/s1
InChIKeyCXCWUNIXCCNIID-HNNXBMFYSA-N
MW343.47 g/mol
LogP4.77
Rot. Bonds2

About 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (PubChem CID 67995942) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.

Molecular Properties

Compound Name3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
PubChem CID67995942
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESC[C@@H](c1ccc(C(C)(C)C)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C21H29NO3/c1-15(16-5-7-17(8-6-16)20(2,3)4)22-14-13-21(25-19(22)24)11-9-18(23)10-12-21/h5-8,15H,9-14H2,1-4H3/t15-/m0/s1
InChIKeyCXCWUNIXCCNIID-HNNXBMFYSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione with MolForge

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Related Compounds

3-[(S)-1-(4-Bromo-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595752
3-[(S)-1-(3,4-Difluoro-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595758
3-[(S)-1-(4-Trifluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595801
3-[(S)-Indan-1-yl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595804
3-[(1S)-1-(2-chlorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 67995422
3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 67995690
3-[(S)-1-Naphthalen-1-yl-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67995731
3-{(S)-1-[4-(1-Methyl-2-oxo-1,2-dihydro-pyridin-4-yl)-phenyl]-ethyl}-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67995838
3-[(S)-1-Naphthalen-2-yl-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67995933
3-[(S)-1-(4-Difluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67995958
3-[(S)-1-Phenyl-propyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996093
3-[(S)-1-Phenyl-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996134

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The IUPAC name of 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (CID 67995942) is 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.
What is the SMILES notation for 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The canonical SMILES for 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is C[C@@H](c1ccc(C(C)(C)C)cc1)N1CCC2(CCC(=O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The InChIKey is CXCWUNIXCCNIID-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-15(16-5-7-17(8-6-16)20(2,3)4)22-14-13-21(25-19(22)24)11-9-18(23)10-12-21/h5-8,15H,9-14H2,1-4H3/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione has a molecular weight of 343.47 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is sourced from PubChem (CID 67995942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).