tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate

C17H25ClN2O2 — CID 59223801

IUPACtert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H25ClN2O2/c1-17(2,3)22-16(21)20-10-4-5-15(12-20)19-11-13-6-8-14(18)9-7-13/h6-9,15,19H,4-5,10-12H2,1-3H3/t15-/m1/s1
InChIKeyPDACMUNVYDYXSL-OAHLLOKOSA-N
MW324.85 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate (PubChem CID 59223801) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate
PubChem CID59223801
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Nametert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H25ClN2O2/c1-17(2,3)22-16(21)20-10-4-5-15(12-20)19-11-13-6-8-14(18)9-7-13/h6-9,15,19H,4-5,10-12H2,1-3H3/t15-/m1/s1
InChIKeyPDACMUNVYDYXSL-OAHLLOKOSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate (CID 59223801) is tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NCc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is PDACMUNVYDYXSL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-17(2,3)22-16(21)20-10-4-5-15(12-20)19-11-13-6-8-14(18)9-7-13/h6-9,15,19H,4-5,10-12H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 324.85 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59223801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).