ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate

C19H25NO4 — CID 146644379

IUPACethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate
SMILESCCOC(=O)c1nc(CCC(=O)OC(C)(C)C)cc2c1[C@@H]1CC1C2
InChIInChI=1S/C19H25NO4/c1-5-23-18(22)17-16-12(8-11-10-14(11)16)9-13(20-17)6-7-15(21)24-19(2,3)4/h9,11,14H,5-8,10H2,1-4H3/t11?,14-/m1/s1
InChIKeyXSNJZYBVWAAIRP-SBXXRYSUSA-N
MW331.41 g/mol
LogP3.19
Rot. Bonds5

About ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate

ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate (PubChem CID 146644379) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate
PubChem CID146644379
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate
SMILESCCOC(=O)c1nc(CCC(=O)OC(C)(C)C)cc2c1[C@@H]1CC1C2
InChIInChI=1S/C19H25NO4/c1-5-23-18(22)17-16-12(8-11-10-14(11)16)9-13(20-17)6-7-15(21)24-19(2,3)4/h9,11,14H,5-8,10H2,1-4H3/t11?,14-/m1/s1
InChIKeyXSNJZYBVWAAIRP-SBXXRYSUSA-N
XLogP3.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate?
The IUPAC name of ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate (CID 146644379) is ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate.
What is the SMILES notation for ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate?
The canonical SMILES for ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate is CCOC(=O)c1nc(CCC(=O)OC(C)(C)C)cc2c1[C@@H]1CC1C2.
What is the InChIKey of ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate?
The InChIKey is XSNJZYBVWAAIRP-SBXXRYSUSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-23-18(22)17-16-12(8-11-10-14(11)16)9-13(20-17)6-7-15(21)24-19(2,3)4/h9,11,14H,5-8,10H2,1-4H3/t11?,14-/m1/s1.
What are the key properties of ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate?
ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate is sourced from PubChem (CID 146644379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).