tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate

C16H25N3O3S — CID 90271895

IUPACtert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
SMILESCS(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)22-15(20)19-9-7-18(8-10-19)12-5-6-13(17)14(11-12)23(4)21/h5-6,11H,7-10,17H2,1-4H3
InChIKeyHNLXLVDKOWSKTH-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate (PubChem CID 90271895) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
PubChem CID90271895
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Nametert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
SMILESCS(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)22-15(20)19-9-7-18(8-10-19)12-5-6-13(17)14(11-12)23(4)21/h5-6,11H,7-10,17H2,1-4H3
InChIKeyHNLXLVDKOWSKTH-UHFFFAOYSA-N
XLogP2.06
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104
tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate
CID 146551002
tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 118105671
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate (CID 90271895) is tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate is CS(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.
What is the InChIKey of tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate?
The InChIKey is HNLXLVDKOWSKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-16(2,3)22-15(20)19-9-7-18(8-10-19)12-5-6-13(17)14(11-12)23(4)21/h5-6,11H,7-10,17H2,1-4H3.
What are the key properties of tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 90271895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).