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

C18H23NO3 — CID 70497585

IUPAC3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESCc1ccccc1[C@H](C)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C18H23NO3/c1-13-5-3-4-6-16(13)14(2)19-12-11-18(22-17(19)21)9-7-15(20)8-10-18/h3-6,14H,7-12H2,1-2H3/t14-/m0/s1
InChIKeyDIWFLMWDHLEXCM-AWEZNQCLSA-N
MW301.39 g/mol
LogP3.78
Rot. Bonds2

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

3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (PubChem CID 70497585) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.

Molecular Properties

Compound Name3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
PubChem CID70497585
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESCc1ccccc1[C@H](C)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C18H23NO3/c1-13-5-3-4-6-16(13)14(2)19-12-11-18(22-17(19)21)9-7-15(20)8-10-18/h3-6,14H,7-12H2,1-2H3/t14-/m0/s1
InChIKeyDIWFLMWDHLEXCM-AWEZNQCLSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The IUPAC name of 3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (CID 70497585) is 3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.
What is the SMILES notation for 3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The canonical SMILES for 3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is Cc1ccccc1[C@H](C)N1CCC2(CCC(=O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The InChIKey is DIWFLMWDHLEXCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-5-3-4-6-16(13)14(2)19-12-11-18(22-17(19)21)9-7-15(20)8-10-18/h3-6,14H,7-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione has a molecular weight of 301.39 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is sourced from PubChem (CID 70497585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).