tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate

C16H20ClN3O2 — CID 103759680

IUPACtert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Nc2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-12-7-11(8-12)19-14-6-10(9-18)4-5-13(14)17/h4-6,11-12,19H,7-8H2,1-3H3,(H,20,21)
InChIKeyCMZXDXZFDTVOCL-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate

tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate (PubChem CID 103759680) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate
PubChem CID103759680
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Nametert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Nc2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-12-7-11(8-12)19-14-6-10(9-18)4-5-13(14)17/h4-6,11-12,19H,7-8H2,1-3H3,(H,20,21)
InChIKeyCMZXDXZFDTVOCL-UHFFFAOYSA-N
XLogP3.68
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
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tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
CID 80559110
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
CID 103759373
tert-butyl N-[3-(3-bromo-4-chloroanilino)cyclobutyl]carbamate
CID 80560979
tert-butyl N-[3-[(2-chloro-3-pyridinyl)amino]cyclobutyl]carbamate
CID 80559539
tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate
CID 113247793
tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 80559248
tert-butyl N-[3-(4-fluoro-2-methoxyanilino)cyclobutyl]carbamate
CID 103759599
tert-butyl N-[3-(5-chloro-2-methoxyanilino)cyclopentyl]carbamate
CID 103719625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate (CID 103759680) is tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Nc2cc(C#N)ccc2Cl)C1.
What is the InChIKey of tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate?
The InChIKey is CMZXDXZFDTVOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-12-7-11(8-12)19-14-6-10(9-18)4-5-13(14)17/h4-6,11-12,19H,7-8H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate?
tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate has a molecular weight of 321.81 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate is sourced from PubChem (CID 103759680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).