ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one

C13H17NO3 — CID 153383929

IUPACethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
SMILESCC.Cc1ccc2c(c1)OCC21COC(=O)N1
InChIInChI=1S/C11H11NO3.C2H6/c1-7-2-3-8-9(4-7)14-5-11(8)6-15-10(13)12-11;1-2/h2-4H,5-6H2,1H3,(H,12,13);1-2H3
InChIKeyUKXIOEFUUIMKPM-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.35
Rot. Bonds

About ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one

ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one (PubChem CID 153383929) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one.

Molecular Properties

Compound Nameethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
PubChem CID153383929
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
SMILESCC.Cc1ccc2c(c1)OCC21COC(=O)N1
InChIInChI=1S/C11H11NO3.C2H6/c1-7-2-3-8-9(4-7)14-5-11(8)6-15-10(13)12-11;1-2/h2-4H,5-6H2,1H3,(H,12,13);1-2H3
InChIKeyUKXIOEFUUIMKPM-UHFFFAOYSA-N
XLogP2.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 164867090
9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one
CID 166499682
[6-(Trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamic acid
CID 170429678
tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate
CID 171487736
tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 171487791
tert-butyl N-[7-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 172101182
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 172101296
methyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 172137343
(4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one
CID 175841637
3,3-dimethylbutan-2-yl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 178598468
(2R)-2',4,4-trimethyl-2'-phenylspiro[1,3-oxazolidine-2,3'-1-benzofuran]
CID 132488363
4-[2-(Difluoromethoxy)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 65583643

Frequently Asked Questions

What is the IUPAC name of ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one?
The IUPAC name of ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one (CID 153383929) is ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one.
What is the SMILES notation for ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one?
The canonical SMILES for ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one is CC.Cc1ccc2c(c1)OCC21COC(=O)N1.
What is the InChIKey of ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one?
The InChIKey is UKXIOEFUUIMKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3.C2H6/c1-7-2-3-8-9(4-7)14-5-11(8)6-15-10(13)12-11;1-2/h2-4H,5-6H2,1H3,(H,12,13);1-2H3.
What are the key properties of ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one?
ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one has a molecular weight of 235.28 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6'-methylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one is sourced from PubChem (CID 153383929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).