tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate

C17H22ClN3O2 — CID 86708525

IUPACtert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(C#N)cc(N)c2Cl)CC1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-6-4-12(5-7-21)13-8-11(10-19)9-14(20)15(13)18/h8-9,12H,4-7,20H2,1-3H3
InChIKeyDKSMGDVBTKYAAD-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.91
Rot. Bonds1

About tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate

tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate (PubChem CID 86708525) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate
PubChem CID86708525
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Nametert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(C#N)cc(N)c2Cl)CC1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-6-4-12(5-7-21)13-8-11(10-19)9-14(20)15(13)18/h8-9,12H,4-7,20H2,1-3H3
InChIKeyDKSMGDVBTKYAAD-UHFFFAOYSA-N
XLogP3.91
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate (CID 86708525) is tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(C#N)cc(N)c2Cl)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate?
The InChIKey is DKSMGDVBTKYAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-6-4-12(5-7-21)13-8-11(10-19)9-14(20)15(13)18/h8-9,12H,4-7,20H2,1-3H3.
What are the key properties of tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate?
tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate has a molecular weight of 335.84 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 86708525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).