tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate

C13H21NO4 — CID 24761730

IUPACtert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate
SMILESCC(C)(C)OC(=O)CC12CCCCC1NC(=O)O2
InChIInChI=1S/C13H21NO4/c1-12(2,3)17-10(15)8-13-7-5-4-6-9(13)14-11(16)18-13/h9H,4-8H2,1-3H3,(H,14,16)
InChIKeyKTWGVHFTXVIIAD-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate

tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate (PubChem CID 24761730) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate
PubChem CID24761730
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate
SMILESCC(C)(C)OC(=O)CC12CCCCC1NC(=O)O2
InChIInChI=1S/C13H21NO4/c1-12(2,3)17-10(15)8-13-7-5-4-6-9(13)14-11(16)18-13/h9H,4-8H2,1-3H3,(H,14,16)
InChIKeyKTWGVHFTXVIIAD-UHFFFAOYSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate with MolForge

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Related Compounds

tert-butyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 18777103
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CID 11298617
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 16570338
tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane
CID 159835510
tert-butyl 2-[4-[(6-oxopiperidine-2-carbonyl)amino]oxan-4-yl]acetate
CID 122153843
tert-butyl 2-(2-hydroxy-5-phenyloxolan-2-yl)acetate
CID 101360782
tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
CID 45278254
ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate
CID 23583595
tert-butyl 2-[4-(2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl)phenyl]acetate
CID 123989266
tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate
CID 140992404
tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
CID 134940584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate?
The IUPAC name of tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate (CID 24761730) is tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate is CC(C)(C)OC(=O)CC12CCCCC1NC(=O)O2.
What is the InChIKey of tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate?
The InChIKey is KTWGVHFTXVIIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)17-10(15)8-13-7-5-4-6-9(13)14-11(16)18-13/h9H,4-8H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate?
tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate has a molecular weight of 255.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate is sourced from PubChem (CID 24761730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).