tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate

C17H21NO4 — CID 167603538

IUPACtert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate
SMILESCC1OC(=O)c2ccc(CC(=O)OC(C)(C)C)nc2C12CC2
InChIInChI=1S/C17H21NO4/c1-10-17(7-8-17)14-12(15(20)21-10)6-5-11(18-14)9-13(19)22-16(2,3)4/h5-6,10H,7-9H2,1-4H3
InChIKeyNDCMRCUQYGFXGO-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate

tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate (PubChem CID 167603538) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate
PubChem CID167603538
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate
SMILESCC1OC(=O)c2ccc(CC(=O)OC(C)(C)C)nc2C12CC2
InChIInChI=1S/C17H21NO4/c1-10-17(7-8-17)14-12(15(20)21-10)6-5-11(18-14)9-13(19)22-16(2,3)4/h5-6,10H,7-9H2,1-4H3
InChIKeyNDCMRCUQYGFXGO-UHFFFAOYSA-N
XLogP2.56
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate 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 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate?
The IUPAC name of tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate (CID 167603538) is tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate is CC1OC(=O)c2ccc(CC(=O)OC(C)(C)C)nc2C12CC2.
What is the InChIKey of tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate?
The InChIKey is NDCMRCUQYGFXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10-17(7-8-17)14-12(15(20)21-10)6-5-11(18-14)9-13(19)22-16(2,3)4/h5-6,10H,7-9H2,1-4H3.
What are the key properties of tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate?
tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate has a molecular weight of 303.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate is sourced from PubChem (CID 167603538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).