tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C20H25N3O3 — CID 22872652

IUPACtert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2cccc(N)c2)c1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(24)23-8-7-17(23)13-25-18-10-15(11-22-12-18)14-5-4-6-16(21)9-14/h4-6,9-12,17H,7-8,13,21H2,1-3H3/t17-/m0/s1
InChIKeyWAZYJDXXRZMYFP-KRWDZBQOSA-N
MW355.44 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 22872652) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
PubChem CID22872652
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nametert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2cccc(N)c2)c1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(24)23-8-7-17(23)13-25-18-10-15(11-22-12-18)14-5-4-6-16(21)9-14/h4-6,9-12,17H,7-8,13,21H2,1-3H3/t17-/m0/s1
InChIKeyWAZYJDXXRZMYFP-KRWDZBQOSA-N
XLogP3.72
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.72
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 (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70229857
tert-butyl (2S)-2-[[5-[3-(3-phenylpropoxy)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371677
tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene
CID 143976917
tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 143977020
tert-butyl (2S)-2-[(5-nitro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345209
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 56595566
tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371356
tert-butyl (2S)-2-[(5-thiophen-2-yl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961829
tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
CID 157086129
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 22872652) is tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2cccc(N)c2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is WAZYJDXXRZMYFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,3)26-19(24)23-8-7-17(23)13-25-18-10-15(11-22-12-18)14-5-4-6-16(21)9-14/h4-6,9-12,17H,7-8,13,21H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 22872652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).