tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate

C17H23N3O3 — CID 90372614

IUPACtert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(COc2cccc(N)c2C#N)CCC1
InChIInChI=1S/C17H23N3O3/c1-16(2,3)23-15(21)20-17(8-5-9-17)11-22-14-7-4-6-13(19)12(14)10-18/h4,6-7H,5,8-9,11,19H2,1-3H3,(H,20,21)
InChIKeyLABMOJDCAFAZHX-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate

tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate (PubChem CID 90372614) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate
PubChem CID90372614
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(COc2cccc(N)c2C#N)CCC1
InChIInChI=1S/C17H23N3O3/c1-16(2,3)23-15(21)20-17(8-5-9-17)11-22-14-7-4-6-13(19)12(14)10-18/h4,6-7H,5,8-9,11,19H2,1-3H3,(H,20,21)
InChIKeyLABMOJDCAFAZHX-UHFFFAOYSA-N
XLogP2.97
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate (CID 90372614) is tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(COc2cccc(N)c2C#N)CCC1.
What is the InChIKey of tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate?
The InChIKey is LABMOJDCAFAZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-16(2,3)23-15(21)20-17(8-5-9-17)11-22-14-7-4-6-13(19)12(14)10-18/h4,6-7H,5,8-9,11,19H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate?
tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.97, 4 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-cyanophenoxy)methyl]cyclobutyl]carbamate is sourced from PubChem (CID 90372614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).