ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

C20H25NO5 — CID 134974149

IUPACethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)CCC2OC[C@H](c3ccccc3)N12
InChIInChI=1S/C20H25NO5/c1-3-24-19(22)12-16-15(20(23)25-4-2)10-11-18-21(16)17(13-26-18)14-8-6-5-7-9-14/h5-9,17-18H,3-4,10-13H2,1-2H3/t17-,18?/m1/s1
InChIKeyKSXYDGJNTKKUNB-QNSVNVJESA-N
MW359.42 g/mol
LogP2.95
Rot. Bonds6

About ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 134974149) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
PubChem CID134974149
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Nameethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)CCC2OC[C@H](c3ccccc3)N12
InChIInChI=1S/C20H25NO5/c1-3-24-19(22)12-16-15(20(23)25-4-2)10-11-18-21(16)17(13-26-18)14-8-6-5-7-9-14/h5-9,17-18H,3-4,10-13H2,1-2H3/t17-,18?/m1/s1
InChIKeyKSXYDGJNTKKUNB-QNSVNVJESA-N
XLogP2.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-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 ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (CID 134974149) is ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)CCC2OC[C@H](c3ccccc3)N12.
What is the InChIKey of ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is KSXYDGJNTKKUNB-QNSVNVJESA-N. The full InChI is InChI=1S/C20H25NO5/c1-3-24-19(22)12-16-15(20(23)25-4-2)10-11-18-21(16)17(13-26-18)14-8-6-5-7-9-14/h5-9,17-18H,3-4,10-13H2,1-2H3/t17-,18?/m1/s1.
What are the key properties of ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-5-(2-ethoxy-2-oxoethyl)-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 134974149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).