tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate

C21H38N4O3 — CID 97317458

IUPACtert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(C)C(=O)N2CCN3CCCC[C@H]3C2)CC1
InChIInChI=1S/C21H38N4O3/c1-20(2,3)28-19(27)23-12-14-25(15-13-23)21(4,5)18(26)24-11-10-22-9-7-6-8-17(22)16-24/h17H,6-16H2,1-5H3/t17-/m0/s1
InChIKeyGFAXRXZEPDGIHZ-KRWDZBQOSA-N
MW394.56 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate (PubChem CID 97317458) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate
PubChem CID97317458
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Nametert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(C)C(=O)N2CCN3CCCC[C@H]3C2)CC1
InChIInChI=1S/C21H38N4O3/c1-20(2,3)28-19(27)23-12-14-25(15-13-23)21(4,5)18(26)24-11-10-22-9-7-6-8-17(22)16-24/h17H,6-16H2,1-5H3/t17-/m0/s1
InChIKeyGFAXRXZEPDGIHZ-KRWDZBQOSA-N
XLogP2.01
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 63788851
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 75421507
tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate
CID 82564765
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 50999127
tert-butyl (3S)-3-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 129353870
tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
CID 86317604
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647
N-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 115585902
2,2-dimethyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 62947088
tert-butyl 4-(2-hydroxycyclohexyl)-1,4-diazepane-1-carboxylate
CID 115772291
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate (CID 97317458) is tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C)(C)C(=O)N2CCN3CCCC[C@H]3C2)CC1.
What is the InChIKey of tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is GFAXRXZEPDGIHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-20(2,3)28-19(27)23-12-14-25(15-13-23)21(4,5)18(26)24-11-10-22-9-7-6-8-17(22)16-24/h17H,6-16H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 394.56 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 97317458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).