2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid

C21H37N3O4 — CID 139826006

IUPAC2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN3CCC(CC(=O)O)C[C@@H]3C2)CC1
InChIInChI=1S/C21H37N3O4/c1-21(2,3)28-20(27)24-8-4-16(5-9-24)14-22-10-11-23-7-6-17(13-19(25)26)12-18(23)15-22/h16-18H,4-15H2,1-3H3,(H,25,26)/t17?,18-/m1/s1
InChIKeyDDLLOPOJHRFOJF-QRWMCTBCSA-N
MW395.54 g/mol
LogP2.50
Rot. Bonds4

About 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid

2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid (PubChem CID 139826006) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid
PubChem CID139826006
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Name2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN3CCC(CC(=O)O)C[C@@H]3C2)CC1
InChIInChI=1S/C21H37N3O4/c1-21(2,3)28-20(27)24-8-4-16(5-9-24)14-22-10-11-23-7-6-17(13-19(25)26)12-18(23)15-22/h16-18H,4-15H2,1-3H3,(H,25,26)/t17?,18-/m1/s1
InChIKeyDDLLOPOJHRFOJF-QRWMCTBCSA-N
XLogP2.50
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 86722948
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl 4-[[(3R)-3-sulfanylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 147380366
tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 110019957
methylcyclohexane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 142873744
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
CID 155218615
tert-butyl 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 111113950
tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176580703
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170

Frequently Asked Questions

What is the IUPAC name of 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid?
The IUPAC name of 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid (CID 139826006) is 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid.
What is the SMILES notation for 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid?
The canonical SMILES for 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid is CC(C)(C)OC(=O)N1CCC(CN2CCN3CCC(CC(=O)O)C[C@@H]3C2)CC1.
What is the InChIKey of 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid?
The InChIKey is DDLLOPOJHRFOJF-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-21(2,3)28-20(27)24-8-4-16(5-9-24)14-22-10-11-23-7-6-17(13-19(25)26)12-18(23)15-22/h16-18H,4-15H2,1-3H3,(H,25,26)/t17?,18-/m1/s1.
What are the key properties of 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid?
2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid has a molecular weight of 395.54 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9aR)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetic acid is sourced from PubChem (CID 139826006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).