ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate

C16H23NO5 — CID 58641480

IUPACethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)ON=C2C1CCCC21CC1
InChIInChI=1S/C16H23NO5/c1-3-20-12(18)10-16(14(19)21-4-2)11-6-5-7-15(8-9-15)13(11)17-22-16/h11H,3-10H2,1-2H3
InChIKeyHYVYUOHPLHYXLC-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.21
Rot. Bonds5

About ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate (PubChem CID 58641480) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate
PubChem CID58641480
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)ON=C2C1CCCC21CC1
InChIInChI=1S/C16H23NO5/c1-3-20-12(18)10-16(14(19)21-4-2)11-6-5-7-15(8-9-15)13(11)17-22-16/h11H,3-10H2,1-2H3
InChIKeyHYVYUOHPLHYXLC-UHFFFAOYSA-N
XLogP2.21
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate (CID 58641480) is ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate is CCOC(=O)CC1(C(=O)OCC)ON=C2C1CCCC21CC1.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate?
The InChIKey is HYVYUOHPLHYXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-3-20-12(18)10-16(14(19)21-4-2)11-6-5-7-15(8-9-15)13(11)17-22-16/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)spiro[3a,4,5,6-tetrahydro-2,1-benzoxazole-7,1'-cyclopropane]-3-carboxylate is sourced from PubChem (CID 58641480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).