tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate

C45H83N13O10 — CID 172965685

IUPACtert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1/C(N)=N/O.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C#N.Cc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)no1
InChIInChI=1S/C13H22N4O3.C11H22N4O3.C11H19N3O2.C10H20N2O2/c1-9-8-16(12(18)19-13(3,4)5)6-7-17(9)11-14-10(2)20-15-11;1-8-7-14(10(16)18-11(2,3)4)5-6-15(8)9(12)13-17;1-9-7-13(5-6-14(9)8-12)10(15)16-11(2,3)4;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h9H,6-8H2,1-5H3;8,17H,5-7H2,1-4H3,(H2,12,13);9H,5-7H2,1-4H3;8,11H,5-7H2,1-4H3/t9-;8-;9-;8-/m0000/s1
InChIKeyVPPGZEHSJPNHAG-PDPMGESTSA-N
MW966.24 g/mol
LogP5.08
Rot. Bonds1

About tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate (PubChem CID 172965685) has the molecular formula C45H83N13O10 and a molecular weight of 966.24 g/mol. Its IUPAC name is tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
PubChem CID172965685
Molecular FormulaC45H83N13O10
Molecular Weight966.24 g/mol
Exact Mass965.64
IUPAC Nametert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1/C(N)=N/O.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C#N.Cc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)no1
InChIInChI=1S/C13H22N4O3.C11H22N4O3.C11H19N3O2.C10H20N2O2/c1-9-8-16(12(18)19-13(3,4)5)6-7-17(9)11-14-10(2)20-15-11;1-8-7-14(10(16)18-11(2,3)4)5-6-15(8)9(12)13-17;1-9-7-13(5-6-14(9)8-12)10(15)16-11(2,3)4;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h9H,6-8H2,1-5H3;8,17H,5-7H2,1-4H3,(H2,12,13);9H,5-7H2,1-4H3;8,11H,5-7H2,1-4H3/t9-;8-;9-;8-/m0000/s1
InChIKeyVPPGZEHSJPNHAG-PDPMGESTSA-N
XLogP5.08
TPSA261.23 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds1
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.24
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
CID 174991389
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)
CID 160591688
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 159017374
5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 160910540
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate (CID 172965685) is tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1/C(N)=N/O.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C#N.Cc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)no1.
What is the InChIKey of tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
The InChIKey is VPPGZEHSJPNHAG-PDPMGESTSA-N. The full InChI is InChI=1S/C13H22N4O3.C11H22N4O3.C11H19N3O2.C10H20N2O2/c1-9-8-16(12(18)19-13(3,4)5)6-7-17(9)11-14-10(2)20-15-11;1-8-7-14(10(16)18-11(2,3)4)5-6-15(8)9(12)13-17;1-9-7-13(5-6-14(9)8-12)10(15)16-11(2,3)4;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h9H,6-8H2,1-5H3;8,17H,5-7H2,1-4H3,(H2,12,13);9H,5-7H2,1-4H3;8,11H,5-7H2,1-4H3/t9-;8-;9-;8-/m0000/s1.
What are the key properties of tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate has a molecular weight of 966.24 g/mol, XLogP of 5.08, 1 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 172965685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).