tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane

C32H52N6O6S2 — CID 162058043

IUPACtert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
SMILESC[C@H]1CN(c2ccc(N)cc2)CCN1C(=O)OC(C)(C)C.C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)OC(C)(C)C.S.S
InChIInChI=1S/C16H23N3O4.C16H25N3O2.2H2S/c1-12-11-17(13-5-7-14(8-6-13)19(21)22)9-10-18(12)15(20)23-16(2,3)4;1-12-11-18(14-7-5-13(17)6-8-14)9-10-19(12)15(20)21-16(2,3)4;;/h5-8,12H,9-11H2,1-4H3;5-8,12H,9-11,17H2,1-4H3;2*1H2/t2*12-;;/m00../s1
InChIKeyYZLHEEOTJZROAE-XOCLESOZSA-N
MW680.94 g/mol
LogP5.98
Rot. Bonds3

About tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane

tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane (PubChem CID 162058043) has the molecular formula C32H52N6O6S2 and a molecular weight of 680.94 g/mol. Its IUPAC name is tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
PubChem CID162058043
Molecular FormulaC32H52N6O6S2
Molecular Weight680.94 g/mol
Exact Mass680.34
IUPAC Nametert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
SMILESC[C@H]1CN(c2ccc(N)cc2)CCN1C(=O)OC(C)(C)C.C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)OC(C)(C)C.S.S
InChIInChI=1S/C16H23N3O4.C16H25N3O2.2H2S/c1-12-11-17(13-5-7-14(8-6-13)19(21)22)9-10-18(12)15(20)23-16(2,3)4;1-12-11-18(14-7-5-13(17)6-8-14)9-10-19(12)15(20)21-16(2,3)4;;/h5-8,12H,9-11H2,1-4H3;5-8,12H,9-11,17H2,1-4H3;2*1H2/t2*12-;;/m00../s1
InChIKeyYZLHEEOTJZROAE-XOCLESOZSA-N
XLogP5.98
TPSA134.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane (CID 162058043) is tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane is C[C@H]1CN(c2ccc(N)cc2)CCN1C(=O)OC(C)(C)C.C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)OC(C)(C)C.S.S.
What is the InChIKey of tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane?
The InChIKey is YZLHEEOTJZROAE-XOCLESOZSA-N. The full InChI is InChI=1S/C16H23N3O4.C16H25N3O2.2H2S/c1-12-11-17(13-5-7-14(8-6-13)19(21)22)9-10-18(12)15(20)23-16(2,3)4;1-12-11-18(14-7-5-13(17)6-8-14)9-10-19(12)15(20)21-16(2,3)4;;/h5-8,12H,9-11H2,1-4H3;5-8,12H,9-11,17H2,1-4H3;2*1H2/t2*12-;;/m00../s1.
What are the key properties of tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane?
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane has a molecular weight of 680.94 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane is sourced from PubChem (CID 162058043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).