tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate

C15H27N3O2 — CID 134851093

IUPACtert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN1CCCC[C@H]1CN2
InChIInChI=1S/C15H27N3O2/c1-14(2,3)20-13(19)18-10-15(11-18)9-17-7-5-4-6-12(17)8-16-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyKDHHGHIEZYZJRT-LBPRGKRZSA-N
MW281.40 g/mol
LogP1.43
Rot. Bonds

About tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate

tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate (PubChem CID 134851093) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate
PubChem CID134851093
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN1CCCC[C@H]1CN2
InChIInChI=1S/C15H27N3O2/c1-14(2,3)20-13(19)18-10-15(11-18)9-17-7-5-4-6-12(17)8-16-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyKDHHGHIEZYZJRT-LBPRGKRZSA-N
XLogP1.43
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate with MolForge

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Related Compounds

tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate
CID 17750356
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate--hydrogen chloride (1/1)
CID 17750357
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
CID 17750358
Tert-butyl decahydro-1,5-naphthyridine-1-carboxylate
CID 43184609
Tert-butyl 4-(3-aminoazetidin-1-YL)piperidine-1-carboxylate
CID 45072277
Tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 50986414
Tert-butyl 4-(piperidin-3-yl)piperazine-1-carboxylate
CID 54593612
Tert-butyl decahydroquinoxaline-1-carboxylate
CID 58110345
Tert-butyl 3,6-diazabicyclo(3.1.1)heptane-6-carboxylate hydrochloride
CID 71721058
Tert-butyl decahydro-1,7-naphthyridine-7-carboxylate
CID 82387764
Tert-butyl decahydro-1,7-naphthyridine-1-carboxylate
CID 83487970
tert-Butyl 3,6-diazabicyclo(3.1.1)heptane-6-carboxylate
CID 66676870

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate (CID 134851093) is tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN1CCCC[C@H]1CN2.
What is the InChIKey of tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate?
The InChIKey is KDHHGHIEZYZJRT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-14(2,3)20-13(19)18-10-15(11-18)9-17-7-5-4-6-12(17)8-16-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate?
tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 134851093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).