ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate

C16H21NO3 — CID 10731104

IUPACethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@H]2OC[C@H](c3ccccc3)N12
InChIInChI=1S/C16H21NO3/c1-2-19-16(18)10-13-8-9-15-17(13)14(11-20-15)12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-,14+,15+/m0/s1
InChIKeySJAWFZUFDLPMIT-RRFJBIMHSA-N
MW275.35 g/mol
LogP2.50
Rot. Bonds4

About ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate

ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate (PubChem CID 10731104) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate
PubChem CID10731104
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@H]2OC[C@H](c3ccccc3)N12
InChIInChI=1S/C16H21NO3/c1-2-19-16(18)10-13-8-9-15-17(13)14(11-20-15)12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-,14+,15+/m0/s1
InChIKeySJAWFZUFDLPMIT-RRFJBIMHSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate with MolForge

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Related Compounds

2-[(3R,5R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetaldehyde
CID 10728230
3-phenyl-5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 3771762
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 3848592
(3R,5S,8aR)-5-pentyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10636009
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
ethyl (3S,8aS)-3,5-diphenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 11581081
ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate
CID 11058025
(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 100924252
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
ethyl (2R,4R)-2-[(1R)-1-hydroxy-2-methylpropyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11077224
benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate
CID 122428171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate?
The IUPAC name of ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate (CID 10731104) is ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate is CCOC(=O)C[C@@H]1CC[C@H]2OC[C@H](c3ccccc3)N12.
What is the InChIKey of ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate?
The InChIKey is SJAWFZUFDLPMIT-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-19-16(18)10-13-8-9-15-17(13)14(11-20-15)12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate?
ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate has a molecular weight of 275.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate is sourced from PubChem (CID 10731104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).