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

C22H23NO3 — CID 11581081

IUPACethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N2[C@H](CC1)OC[C@@H]2c1ccccc1
InChIInChI=1S/C22H23NO3/c1-2-25-22(24)18-13-14-20-23(21(18)17-11-7-4-8-12-17)19(15-26-20)16-9-5-3-6-10-16/h3-12,19-20H,2,13-15H2,1H3/t19-,20+/m1/s1
InChIKeyBJQJWQKMJXVNOV-UXHICEINSA-N
MW349.43 g/mol
LogP4.15
Rot. Bonds4

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

ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 11581081) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
PubChem CID11581081
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Nameethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N2[C@H](CC1)OC[C@@H]2c1ccccc1
InChIInChI=1S/C22H23NO3/c1-2-25-22(24)18-13-14-20-23(21(18)17-11-7-4-8-12-17)19(15-26-20)16-9-5-3-6-10-16/h3-12,19-20H,2,13-15H2,1H3/t19-,20+/m1/s1
InChIKeyBJQJWQKMJXVNOV-UXHICEINSA-N
XLogP4.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (CID 11581081) is ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N2[C@H](CC1)OC[C@@H]2c1ccccc1.
What is the InChIKey of ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is BJQJWQKMJXVNOV-UXHICEINSA-N. The full InChI is InChI=1S/C22H23NO3/c1-2-25-22(24)18-13-14-20-23(21(18)17-11-7-4-8-12-17)19(15-26-20)16-9-5-3-6-10-16/h3-12,19-20H,2,13-15H2,1H3/t19-,20+/m1/s1.
What are the key properties of ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 11581081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).