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'}

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Related Compounds

[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate
CID 66746462
methyl 5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methoxy]benzoate
CID 170564432
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide
CID 158310989
tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
tert-butyl N-[1-[[(2,6-dimethylphenyl)methylamino]methyl]cyclobutyl]carbamate
CID 107243378
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propylpropanamide
CID 46833662
tert-butyl N-[1-[(4-acetyl-2-methoxyphenoxy)methyl]cyclopropyl]carbamate
CID 66671985
[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 66746064
tert-butyl N-[1-[(2-amino-4-chloro-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopropyl]carbamate
CID 156861889
2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile
CID 66746408

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).