tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate

C11H21N3O2 — CID 146081996

IUPACtert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2NCCN[C@@H]2C1
InChIInChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-6-8-9(7-14)13-5-4-12-8/h8-9,12-13H,4-7H2,1-3H3/t8-,9+
InChIKeyQLRPYZUXTUSGBV-DTORHVGOSA-N
MW227.31 g/mol
LogP0.17
Rot. Bonds

About tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate

tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate (PubChem CID 146081996) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate
PubChem CID146081996
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nametert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2NCCN[C@@H]2C1
InChIInChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-6-8-9(7-14)13-5-4-12-8/h8-9,12-13H,4-7H2,1-3H3/t8-,9+
InChIKeyQLRPYZUXTUSGBV-DTORHVGOSA-N
XLogP0.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate with MolForge

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Related Compounds

(S)-1-Boc-3-methylpiperazine
CID 7023035
tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
CID 10081508
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CID 2761404
(1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane
CID 11521263
(3S)-(-)-3-(tert-Butoxycarbonylamino)pyrrolidine
CID 1514396
tert-butyl [(3S)-1-cyanopyrrolidin-3-yl]carbamate
CID 59028747
tert-Butyl 3-methylpiperazine-1-carboxylate
CID 2756810
(1S,4S)-tert-butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate
CID 2760898
1-Boc-octahydropyrrolo(3,4-b)pyridine
CID 22562202
(R)-(+)-1-Boc-3-aminopyrrolidine
CID 854070
(3R)-(+)-3-(tert-Butoxycarbonylamino)pyrrolidine
CID 1514397
(R)-1-Boc-3-methylpiperazine
CID 2756811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate (CID 146081996) is tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2NCCN[C@@H]2C1.
What is the InChIKey of tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate?
The InChIKey is QLRPYZUXTUSGBV-DTORHVGOSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-6-8-9(7-14)13-5-4-12-8/h8-9,12-13H,4-7H2,1-3H3/t8-,9+.
What are the key properties of tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate?
tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyrazine-6-carboxylate is sourced from PubChem (CID 146081996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).