tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate

C17H25N3O2 — CID 58852064

IUPACtert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate
SMILES[H]/N=C(\c1ccccc1)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C17H25N3O2/c1-13-12-19(15(18)14-8-6-5-7-9-14)10-11-20(13)16(21)22-17(2,3)4/h5-9,13,18H,10-12H2,1-4H3/b18-15+/t13-/m0/s1
InChIKeyYCVPFZJDXANKDP-BWVAZPDUSA-N
MW303.41 g/mol
LogP2.95
Rot. Bonds1

About tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate (PubChem CID 58852064) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate
PubChem CID58852064
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nametert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate
SMILES[H]/N=C(\c1ccccc1)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C17H25N3O2/c1-13-12-19(15(18)14-8-6-5-7-9-14)10-11-20(13)16(21)22-17(2,3)4/h5-9,13,18H,10-12H2,1-4H3/b18-15+/t13-/m0/s1
InChIKeyYCVPFZJDXANKDP-BWVAZPDUSA-N
XLogP2.95
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430418
3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419
tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate
CID 100624275
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
tert-butyl (2S)-4-[(2-iodophenyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 165429761
tert-butyl (2R)-4-(2-hydroxy-6-phenylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 153331979
tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
CID 97176950
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (2S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylpiperazine-1-carboxylate
CID 97176952
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate (CID 58852064) is tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate is [H]/N=C(\c1ccccc1)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is YCVPFZJDXANKDP-BWVAZPDUSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-12-19(15(18)14-8-6-5-7-9-14)10-11-20(13)16(21)22-17(2,3)4/h5-9,13,18H,10-12H2,1-4H3/b18-15+/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58852064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).