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

C21H26ClN3O3 — CID 58812306

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2c2cc(-c3ccccc3Cl)on2)C1
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)27-20(26)24-10-11-25-14(13-24)8-9-18(25)17-12-19(28-23-17)15-6-4-5-7-16(15)22/h4-7,12,14,18H,8-11,13H2,1-3H3/t14-,18+/m0/s1
InChIKeyCSBWZCVEXCTPNO-KBXCAEBGSA-N
MW403.91 g/mol
LogP4.75
Rot. Bonds2

About 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

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 (PubChem CID 58812306) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58812306
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2c2cc(-c3ccccc3Cl)on2)C1
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)27-20(26)24-10-11-25-14(13-24)8-9-18(25)17-12-19(28-23-17)15-6-4-5-7-16(15)22/h4-7,12,14,18H,8-11,13H2,1-3H3/t14-,18+/m0/s1
InChIKeyCSBWZCVEXCTPNO-KBXCAEBGSA-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-(2-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-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 58812248
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 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691241
tert-butyl 8-(3-chloroquinolin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166485622
tert-butyl 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618445
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
CID 23531025
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate
CID 23531035
tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 176880418
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2c2cc(-c3ccccc3Cl)on2)C1.
What is the InChIKey of 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?
The InChIKey is CSBWZCVEXCTPNO-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-21(2,3)27-20(26)24-10-11-25-14(13-24)8-9-18(25)17-12-19(28-23-17)15-6-4-5-7-16(15)22/h4-7,12,14,18H,8-11,13H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of 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?
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 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-(2-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 58812306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).