tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate

C17H23ClN4O2 — CID 86708478

IUPACtert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(C#N)cc(N)c2Cl)CC1
InChIInChI=1S/C17H23ClN4O2/c1-17(2,3)24-16(23)21-12-4-6-22(7-5-12)14-9-11(10-19)8-13(20)15(14)18/h8-9,12H,4-7,20H2,1-3H3,(H,21,23)
InChIKeyLWRZTCDMJPVAGK-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate (PubChem CID 86708478) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate
PubChem CID86708478
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Nametert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(C#N)cc(N)c2Cl)CC1
InChIInChI=1S/C17H23ClN4O2/c1-17(2,3)24-16(23)21-12-4-6-22(7-5-12)14-9-11(10-19)8-13(20)15(14)18/h8-9,12H,4-7,20H2,1-3H3,(H,21,23)
InChIKeyLWRZTCDMJPVAGK-UHFFFAOYSA-N
XLogP3.29
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.29
H-Bond Donors ≤ 52
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 N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate (CID 86708478) is tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(C#N)cc(N)c2Cl)CC1.
What is the InChIKey of tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate?
The InChIKey is LWRZTCDMJPVAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2/c1-17(2,3)24-16(23)21-12-4-6-22(7-5-12)14-9-11(10-19)8-13(20)15(14)18/h8-9,12H,4-7,20H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate has a molecular weight of 350.85 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-amino-2-chloro-5-cyanophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 86708478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).