benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

C23H23NO4 — CID 11280351

IUPACbenzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCC[C@H]1C=C(C(=O)OCc2ccccc2)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1
InChIInChI=1S/C23H23NO4/c1-2-17-13-19(23(26)28-14-16-9-5-3-6-10-16)21(25)24-20(15-27-22(17)24)18-11-7-4-8-12-18/h3-13,17,20,22H,2,14-15H2,1H3/t17-,20-,22+/m0/s1
InChIKeyZDWMWLPVDHBMKV-RBDMOPTHSA-N
MW377.44 g/mol
LogP3.62
Rot. Bonds5

About benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 11280351) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
PubChem CID11280351
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namebenzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCC[C@H]1C=C(C(=O)OCc2ccccc2)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1
InChIInChI=1S/C23H23NO4/c1-2-17-13-19(23(26)28-14-16-9-5-3-6-10-16)21(25)24-20(15-27-22(17)24)18-11-7-4-8-12-18/h3-13,17,20,22H,2,14-15H2,1H3/t17-,20-,22+/m0/s1
InChIKeyZDWMWLPVDHBMKV-RBDMOPTHSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate with MolForge

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Related Compounds

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CID 44320604
benzyl (1S)-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 44320603
Benzyl 1-benzyl-2-oxo-4-phenylpyridine-3-carboxylate
CID 56598066
Ethyl 2-(3-benzoyl-4-methyl-5-oxo-2-phenyl-oxazolidin-4-yl)acetate
CID 5130810
(4R)-1-[(1S)-1-phenylethyl]-4-phenylmethoxypyrrolidin-2-one
CID 134918156
benzyl (2R,4R)-4-benzyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10362761
(2S,4S)-3-Benzyloxycarbonyl-4-methyl-2-phenyl-1,3-oxazolidin-5-one
CID 10638764
benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10757398
(2R,4S)-3-Benzoyl-4-methyl-2-phenyl-5-oxazolidinone
CID 11065866
(2S,4R)-3-Benzoyl-4-methyl-2-phenyl-1,3-oxazolidin-5-one
CID 13818180
benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (CID 11280351) is benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is CC[C@H]1C=C(C(=O)OCc2ccccc2)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1.
What is the InChIKey of benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is ZDWMWLPVDHBMKV-RBDMOPTHSA-N. The full InChI is InChI=1S/C23H23NO4/c1-2-17-13-19(23(26)28-14-16-9-5-3-6-10-16)21(25)24-20(15-27-22(17)24)18-11-7-4-8-12-18/h3-13,17,20,22H,2,14-15H2,1H3/t17-,20-,22+/m0/s1.
What are the key properties of benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 11280351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).