tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate

C20H28N4O4 — CID 86723196

IUPACtert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)N2C[C@H](Oc3cnc(C4CC4)cn3)C[C@@H]2C1
InChIInChI=1S/C20H28N4O4/c1-20(2,3)28-19(26)23-7-6-18(25)24-12-15(8-14(24)11-23)27-17-10-21-16(9-22-17)13-4-5-13/h9-10,13-15H,4-8,11-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyJJLOBTASZNAFEW-HUUCEWRRSA-N
MW388.47 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate

tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate (PubChem CID 86723196) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate
PubChem CID86723196
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nametert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)N2C[C@H](Oc3cnc(C4CC4)cn3)C[C@@H]2C1
InChIInChI=1S/C20H28N4O4/c1-20(2,3)28-19(26)23-7-6-18(25)24-12-15(8-14(24)11-23)27-17-10-21-16(9-22-17)13-4-5-13/h9-10,13-15H,4-8,11-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyJJLOBTASZNAFEW-HUUCEWRRSA-N
XLogP2.34
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate with MolForge

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Related Compounds

(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90217819
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 144646524
tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 89466024
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl 3-pyrazin-2-yloxypiperidine-1-carboxylate
CID 24902489
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-5-(trifluoromethoxy)phenyl]methanone
CID 89466142
(2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 89465970
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71634726
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690127

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate?
The IUPAC name of tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate (CID 86723196) is tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)N2C[C@H](Oc3cnc(C4CC4)cn3)C[C@@H]2C1.
What is the InChIKey of tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate?
The InChIKey is JJLOBTASZNAFEW-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-20(2,3)28-19(26)23-7-6-18(25)24-12-15(8-14(24)11-23)27-17-10-21-16(9-22-17)13-4-5-13/h9-10,13-15H,4-8,11-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate?
tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 86723196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).