tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate

C18H26ClFN2O2 — CID 114280713

IUPACtert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CN)(Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C18H26ClFN2O2/c1-17(2,3)24-16(23)22-9-5-8-18(11-21,12-22)10-13-6-4-7-14(19)15(13)20/h4,6-7H,5,8-12,21H2,1-3H3
InChIKeyIBXGCOLRHZUKKB-UHFFFAOYSA-N
MW356.87 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate

tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 114280713) has the molecular formula C18H26ClFN2O2 and a molecular weight of 356.87 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID114280713
Molecular FormulaC18H26ClFN2O2
Molecular Weight356.87 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CN)(Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C18H26ClFN2O2/c1-17(2,3)24-16(23)22-9-5-8-18(11-21,12-22)10-13-6-4-7-14(19)15(13)20/h4,6-7H,5,8-12,21H2,1-3H3
InChIKeyIBXGCOLRHZUKKB-UHFFFAOYSA-N
XLogP4.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate (CID 114280713) is tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CN)(Cc2cccc(Cl)c2F)C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is IBXGCOLRHZUKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN2O2/c1-17(2,3)24-16(23)22-9-5-8-18(11-21,12-22)10-13-6-4-7-14(19)15(13)20/h4,6-7H,5,8-12,21H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 356.87 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 114280713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).