tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid

C18H30N2O5S — CID 18918257

IUPACtert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H22N2O2.C7H8O3S/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h9H,4-8,12H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyVNMIUSMIXYMWPB-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid

tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 18918257) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid
PubChem CID18918257
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Nametert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H22N2O2.C7H8O3S/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h9H,4-8,12H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyVNMIUSMIXYMWPB-UHFFFAOYSA-N
XLogP2.83
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid (CID 18918257) is tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid is CC(C)(C)OC(=O)N1CCC(CN)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is VNMIUSMIXYMWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2.C7H8O3S/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h9H,4-8,12H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid?
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 386.51 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 18918257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).