tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate

C22H29N3O5 — CID 20622698

IUPACtert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
SMILES[H]/N=C(\C)c1ccc(C(=O)N2CCC3(CC2)CN(CC(=O)OC(C)(C)C)C(=O)O3)cc1
InChIInChI=1S/C22H29N3O5/c1-15(23)16-5-7-17(8-6-16)19(27)24-11-9-22(10-12-24)14-25(20(28)30-22)13-18(26)29-21(2,3)4/h5-8,23H,9-14H2,1-4H3/b23-15+
InChIKeyOJCAJKZCSAMNIE-HZHRSRAPSA-N
MW415.49 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate

tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 20622698) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID20622698
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nametert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
SMILES[H]/N=C(\C)c1ccc(C(=O)N2CCC3(CC2)CN(CC(=O)OC(C)(C)C)C(=O)O3)cc1
InChIInChI=1S/C22H29N3O5/c1-15(23)16-5-7-17(8-6-16)19(27)24-11-9-22(10-12-24)14-25(20(28)30-22)13-18(26)29-21(2,3)4/h5-8,23H,9-14H2,1-4H3/b23-15+
InChIKeyOJCAJKZCSAMNIE-HZHRSRAPSA-N
XLogP2.84
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate (CID 20622698) is tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate is [H]/N=C(\C)c1ccc(C(=O)N2CCC3(CC2)CN(CC(=O)OC(C)(C)C)C(=O)O3)cc1.
What is the InChIKey of tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is OJCAJKZCSAMNIE-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-15(23)16-5-7-17(8-6-16)19(27)24-11-9-22(10-12-24)14-25(20(28)30-22)13-18(26)29-21(2,3)4/h5-8,23H,9-14H2,1-4H3/b23-15+.
What are the key properties of tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate?
tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 415.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-(4-ethanimidoylbenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 20622698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).