tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate

C21H29NO4 — CID 102383130

IUPACtert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate
SMILESCC[C@H]1C[C@H](CC(=O)OC(C)(C)C)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1
InChIInChI=1S/C21H29NO4/c1-5-14-11-16(12-18(23)26-21(2,3)4)19(24)22-17(13-25-20(14)22)15-9-7-6-8-10-15/h6-10,14,16-17,20H,5,11-13H2,1-4H3/t14-,16+,17-,20+/m0/s1
InChIKeyNCOFNLUDTUUIGM-DZIWXPPMSA-N
MW359.47 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate

tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate (PubChem CID 102383130) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate
PubChem CID102383130
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nametert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate
SMILESCC[C@H]1C[C@H](CC(=O)OC(C)(C)C)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1
InChIInChI=1S/C21H29NO4/c1-5-14-11-16(12-18(23)26-21(2,3)4)19(24)22-17(13-25-20(14)22)15-9-7-6-8-10-15/h6-10,14,16-17,20H,5,11-13H2,1-4H3/t14-,16+,17-,20+/m0/s1
InChIKeyNCOFNLUDTUUIGM-DZIWXPPMSA-N
XLogP3.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate with MolForge

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Related Compounds

(3R,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10856922
methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 11210462
methyl (3R,5aS,9aR,10aR)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 101255112
tert-butyl (3R,4S)-4,5-dimethyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hexanoate
CID 11257762
Tert-butyl (3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-YL]-4-oxobutanoate
CID 15381149
tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 54111956
tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate
CID 139038611
3-Phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 72960908
(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10632559
methyl (3R,6R,7S,8aS)-5-oxo-3,7-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 10784115
(3R,8R,8aS)-8-ethyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10944698
(3R,8S,8aR)-8-ethyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11096869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate (CID 102383130) is tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate is CC[C@H]1C[C@H](CC(=O)OC(C)(C)C)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1.
What is the InChIKey of tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate?
The InChIKey is NCOFNLUDTUUIGM-DZIWXPPMSA-N. The full InChI is InChI=1S/C21H29NO4/c1-5-14-11-16(12-18(23)26-21(2,3)4)19(24)22-17(13-25-20(14)22)15-9-7-6-8-10-15/h6-10,14,16-17,20H,5,11-13H2,1-4H3/t14-,16+,17-,20+/m0/s1.
What are the key properties of tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate?
tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate has a molecular weight of 359.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate is sourced from PubChem (CID 102383130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).