tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate

C18H25NO5 — CID 170016206

IUPACtert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate
SMILESCCOC(=O)CCc1cccc2c1OCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H25NO5/c1-5-22-15(20)10-9-13-7-6-8-14-11-19(12-23-16(13)14)17(21)24-18(2,3)4/h6-8H,5,9-12H2,1-4H3
InChIKeyPSXXCCKGKBDCOB-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate

tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate (PubChem CID 170016206) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate
PubChem CID170016206
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate
SMILESCCOC(=O)CCc1cccc2c1OCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H25NO5/c1-5-22-15(20)10-9-13-7-6-8-14-11-19(12-23-16(13)14)17(21)24-18(2,3)4/h6-8H,5,9-12H2,1-4H3
InChIKeyPSXXCCKGKBDCOB-UHFFFAOYSA-N
XLogP3.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate?
The IUPAC name of tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate (CID 170016206) is tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate?
The canonical SMILES for tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate is CCOC(=O)CCc1cccc2c1OCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate?
The InChIKey is PSXXCCKGKBDCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-22-15(20)10-9-13-7-6-8-14-11-19(12-23-16(13)14)17(21)24-18(2,3)4/h6-8H,5,9-12H2,1-4H3.
What are the key properties of tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate?
tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate is sourced from PubChem (CID 170016206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).