tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C21H26ClN3O3 — CID 58812248

IUPACtert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2c2cc(-c3cccc(Cl)c3)on2)C1
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)27-20(26)24-9-10-25-16(13-24)7-8-18(25)17-12-19(28-23-17)14-5-4-6-15(22)11-14/h4-6,11-12,16,18H,7-10,13H2,1-3H3/t16-,18+/m0/s1
InChIKeyUWCDPZLSLOMHLB-FUHWJXTLSA-N
MW403.91 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 58812248) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID58812248
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Nametert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2c2cc(-c3cccc(Cl)c3)on2)C1
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)27-20(26)24-9-10-25-16(13-24)7-8-18(25)17-12-19(28-23-17)14-5-4-6-15(22)11-14/h4-6,11-12,16,18H,7-10,13H2,1-3H3/t16-,18+/m0/s1
InChIKeyUWCDPZLSLOMHLB-FUHWJXTLSA-N
XLogP4.75
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (6R,8aS)-6-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 58812306
tert-butyl (6R,8aS)-6-[5-(2-chlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 71216614
tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 55867832
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862422
tert-butyl 3-[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidine-1-carboxylate
CID 58857733
tert-butyl 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]piperidine-1-carboxylate
CID 67622141
tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 140885149
(6R)-4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]-6-methylmorpholine-2-carboxylic acid
CID 120536293
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110888423
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 58812248) is tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2c2cc(-c3cccc(Cl)c3)on2)C1.
What is the InChIKey of tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is UWCDPZLSLOMHLB-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-21(2,3)27-20(26)24-9-10-25-16(13-24)7-8-18(25)17-12-19(28-23-17)14-5-4-6-15(22)11-14/h4-6,11-12,16,18H,7-10,13H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 58812248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).