tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate

C17H23ClN4O2 — CID 86708653

IUPACtert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(C#N)cc(N)c2Cl)CC1
InChIInChI=1S/C17H23ClN4O2/c1-17(2,3)24-16(23)22-6-4-21(5-7-22)11-13-8-12(10-19)9-14(20)15(13)18/h8-9H,4-7,11,20H2,1-3H3
InChIKeyYUSSRDUPBZKPLD-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate (PubChem CID 86708653) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate
PubChem CID86708653
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Nametert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(C#N)cc(N)c2Cl)CC1
InChIInChI=1S/C17H23ClN4O2/c1-17(2,3)24-16(23)22-6-4-21(5-7-22)11-13-8-12(10-19)9-14(20)15(13)18/h8-9H,4-7,11,20H2,1-3H3
InChIKeyYUSSRDUPBZKPLD-UHFFFAOYSA-N
XLogP2.85
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate (CID 86708653) is tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(C#N)cc(N)c2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is YUSSRDUPBZKPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2/c1-17(2,3)24-16(23)22-6-4-21(5-7-22)11-13-8-12(10-19)9-14(20)15(13)18/h8-9H,4-7,11,20H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 350.85 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-amino-2-chloro-5-cyanophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86708653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).