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

C21H28ClN3O3 — CID 71216614

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2c2cc(C3=C(Cl)CCC=C3)on2)C1
InChIInChI=1S/C21H28ClN3O3/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/h4,6,12,14,18H,5,7-11,13H2,1-3H3/t14-,18+/m0/s1
InChIKeyRXOBKSPWOKDTBR-KBXCAEBGSA-N
MW405.93 g/mol
LogP4.73
Rot. Bonds2

About 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

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 (PubChem CID 71216614) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71216614
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2c2cc(C3=C(Cl)CCC=C3)on2)C1
InChIInChI=1S/C21H28ClN3O3/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/h4,6,12,14,18H,5,7-11,13H2,1-3H3/t14-,18+/m0/s1
InChIKeyRXOBKSPWOKDTBR-KBXCAEBGSA-N
XLogP4.73
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

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-(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 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 138670645
tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 138622117
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116
tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate
CID 52951138
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184
tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane
CID 176676781
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138543980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2c2cc(C3=C(Cl)CCC=C3)on2)C1.
What is the InChIKey of 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?
The InChIKey is RXOBKSPWOKDTBR-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H28ClN3O3/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/h4,6,12,14,18H,5,7-11,13H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 405.93 g/mol, XLogP of 4.73, 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-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 is sourced from PubChem (CID 71216614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).