tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate

C19H33N3O3 — CID 178203147

IUPACtert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C12CCC(N)(CC1)CC2
InChIInChI=1S/C19H33N3O3/c1-14-13-21(16(24)25-17(2,3)4)11-12-22(14)15(23)18-5-8-19(20,9-6-18)10-7-18/h14H,5-13,20H2,1-4H3/t14-,18?,19?/m1/s1
InChIKeyPPVWHQYSAGRLFP-FTXHTYHOSA-N
MW351.49 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate (PubChem CID 178203147) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate
PubChem CID178203147
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Nametert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C12CCC(N)(CC1)CC2
InChIInChI=1S/C19H33N3O3/c1-14-13-21(16(24)25-17(2,3)4)11-12-22(14)15(23)18-5-8-19(20,9-6-18)10-7-18/h14H,5-13,20H2,1-4H3/t14-,18?,19?/m1/s1
InChIKeyPPVWHQYSAGRLFP-FTXHTYHOSA-N
XLogP2.51
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
CID 174991389
tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
CID 68937938
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate
CID 86904160
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
CID 170266656
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
(4-amino-1-bicyclo[2.2.2]octanyl)-(2-methylpiperidin-1-yl)methanone
CID 178203118
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate
CID 143536848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate (CID 178203147) is tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C12CCC(N)(CC1)CC2.
What is the InChIKey of tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is PPVWHQYSAGRLFP-FTXHTYHOSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-14-13-21(16(24)25-17(2,3)4)11-12-22(14)15(23)18-5-8-19(20,9-6-18)10-7-18/h14H,5-13,20H2,1-4H3/t14-,18?,19?/m1/s1.
What are the key properties of tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178203147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).