tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate

C15H18ClN3O2 — CID 86708595

IUPACtert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(C#N)cc(N)c2Cl)C1
InChIInChI=1S/C15H18ClN3O2/c1-15(2,3)21-14(20)19-7-10(8-19)11-4-9(6-17)5-12(18)13(11)16/h4-5,10H,7-8,18H2,1-3H3
InChIKeyZAOLSTLKPUAHLZ-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate

tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate (PubChem CID 86708595) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate
PubChem CID86708595
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Nametert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(C#N)cc(N)c2Cl)C1
InChIInChI=1S/C15H18ClN3O2/c1-15(2,3)21-14(20)19-7-10(8-19)11-4-9(6-17)5-12(18)13(11)16/h4-5,10H,7-8,18H2,1-3H3
InChIKeyZAOLSTLKPUAHLZ-UHFFFAOYSA-N
XLogP3.13
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylate
CID 89922489
3-(3-Amino-2-chloro-5-cyanophenyl)-3-fluoroazetidine-1-carboxylic acid
CID 141386324
tert-butyl N-[(5-amino-4-chloro-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 69937279
Tert-butyl 4-(3-amino-2-chloro-5-cyanophenyl)piperidine-1-carboxylate
CID 86708525
3-Amino-5-(azetidin-3-yl)-4-chlorobenzonitrile
CID 86708596
Tert-butyl 4-(3-amino-2-chloro-5-cyanobenzyl)piperazine-1-carboxylate
CID 86708653
Tert-butyl 4-(3-((tert-butoxycarbonyl)amino)-2-chloro-5-cyanophenyl)piperidine-1-carboxylate
CID 89920397
Tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)-3-hydroxyazetidine-1-carboxylate
CID 89922785
3-Amino-5-(1-tert-butylazetidin-3-yl)-4-chlorobenzonitrile
CID 89923002
Tert-butyl (2-chloro-5-cyano-3-(3-(4-methylpiperazin-1-yl)propyl)phenyl)carbamate
CID 131734943
Tert-butyl (2-chloro-5-cyano-3-vinylphenyl)carbamate
CID 131734946
tert-butyl (3R)-5-(3-amino-4-chlorophenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134229242

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate (CID 86708595) is tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(C#N)cc(N)c2Cl)C1.
What is the InChIKey of tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate?
The InChIKey is ZAOLSTLKPUAHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-15(2,3)21-14(20)19-7-10(8-19)11-4-9(6-17)5-12(18)13(11)16/h4-5,10H,7-8,18H2,1-3H3.
What are the key properties of tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate?
tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-2-chloro-5-cyanophenyl)azetidine-1-carboxylate is sourced from PubChem (CID 86708595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).