3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one

C21H31NO3 — CID 67997066

IUPAC3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(C(C)(C)C)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C21H31NO3/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/h5-8,15,18,23H,9-14H2,1-4H3/t15-,18?,21?/m0/s1
InChIKeyZLEGXEBIYCCXEM-SBGRQLAYSA-N
MW345.48 g/mol
LogP4.56
Rot. Bonds2

About 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one

3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67997066) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67997066
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(C(C)(C)C)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C21H31NO3/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/h5-8,15,18,23H,9-14H2,1-4H3/t15-,18?,21?/m0/s1
InChIKeyZLEGXEBIYCCXEM-SBGRQLAYSA-N
XLogP4.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67997066) is 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one 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]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is ZLEGXEBIYCCXEM-SBGRQLAYSA-N. The full InChI is InChI=1S/C21H31NO3/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/h5-8,15,18,23H,9-14H2,1-4H3/t15-,18?,21?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 345.48 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-tert-butylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67997066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).