tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate

C18H25N3O3 — CID 86714286

IUPACtert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1COc1cccc(N)c1C#N
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)21-10-5-4-7-13(21)12-23-16-9-6-8-15(20)14(16)11-19/h6,8-9,13H,4-5,7,10,12,20H2,1-3H3/t13-/m1/s1
InChIKeyXOSSPTSOABDVPX-CYBMUJFWSA-N
MW331.42 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 86714286) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
PubChem CID86714286
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1COc1cccc(N)c1C#N
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)21-10-5-4-7-13(21)12-23-16-9-6-8-15(20)14(16)11-19/h6,8-9,13H,4-5,7,10,12,20H2,1-3H3/t13-/m1/s1
InChIKeyXOSSPTSOABDVPX-CYBMUJFWSA-N
XLogP3.31
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile
CID 66746408
2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
CID 66746002
tert-butyl 2-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 156862698
tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173574
tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 175351411
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate (CID 86714286) is tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1COc1cccc(N)c1C#N.
What is the InChIKey of tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is XOSSPTSOABDVPX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)21-10-5-4-7-13(21)12-23-16-9-6-8-15(20)14(16)11-19/h6,8-9,13H,4-5,7,10,12,20H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86714286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).