tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)

C30H42N4O8S2 — CID 10189773

IUPACtert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cccc(N)n2)CC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H26N4O2.2C7H8O3S/c1-16(2,3)22-15(21)19-12-7-9-20(10-8-12)11-13-5-4-6-14(17)18-13;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-6,12H,7-11H2,1-3H3,(H2,17,18)(H,19,21);2*2-5H,1H3,(H,8,9,10)
InChIKeyODPFVEZNPUDFHI-UHFFFAOYSA-N
MW650.82 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)

tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid) (PubChem CID 10189773) has the molecular formula C30H42N4O8S2 and a molecular weight of 650.82 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Nametert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)
PubChem CID10189773
Molecular FormulaC30H42N4O8S2
Molecular Weight650.82 g/mol
Exact Mass650.24
IUPAC Nametert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cccc(N)n2)CC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H26N4O2.2C7H8O3S/c1-16(2,3)22-15(21)19-12-7-9-20(10-8-12)11-13-5-4-6-14(17)18-13;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-6,12H,7-11H2,1-3H3,(H2,17,18)(H,19,21);2*2-5H,1H3,(H,8,9,10)
InChIKeyODPFVEZNPUDFHI-UHFFFAOYSA-N
XLogP4.64
TPSA189.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.82
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 156865833
tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate
CID 154652494
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004
tert-butyl N-[1-[(2-amino-1,3-thiazol-4-yl)methyl]piperidin-4-yl]carbamate;4-(chloromethyl)-1,3-thiazol-2-amine;hydrochloride
CID 158273778
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 111487928
tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71629139
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-[(4-methylquinazolin-2-yl)methyl]piperidin-4-yl]carbamate
CID 60512788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid) (CID 10189773) is tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid) is CC(C)(C)OC(=O)NC1CCN(Cc2cccc(N)n2)CC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)?
The InChIKey is ODPFVEZNPUDFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.2C7H8O3S/c1-16(2,3)22-15(21)19-12-7-9-20(10-8-12)11-13-5-4-6-14(17)18-13;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-6,12H,7-11H2,1-3H3,(H2,17,18)(H,19,21);2*2-5H,1H3,(H,8,9,10).
What are the key properties of tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)?
tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid) has a molecular weight of 650.82 g/mol, XLogP of 4.64, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 10189773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).