tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate

C15H20Cl2N2O2 — CID 80559110

IUPACtert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Nc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-11-6-10(7-11)18-9-4-5-12(16)13(17)8-9/h4-5,8,10-11,18H,6-7H2,1-3H3,(H,19,20)
InChIKeyYJASSFVQROEMBB-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.46
Rot. Bonds3

About tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate

tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate (PubChem CID 80559110) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
PubChem CID80559110
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Nametert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Nc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-11-6-10(7-11)18-9-4-5-12(16)13(17)8-9/h4-5,8,10-11,18H,6-7H2,1-3H3,(H,19,20)
InChIKeyYJASSFVQROEMBB-UHFFFAOYSA-N
XLogP4.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(3-bromo-4-chloroanilino)cyclobutyl]carbamate
CID 80560979
tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
CID 103719979
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
CID 103759373
tert-butyl N-[3-(3,5-difluoroanilino)cyclobutyl]carbamate
CID 80559388
tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate
CID 103759680
tert-butyl N-[3-(4-acetamidoanilino)cyclohexyl]carbamate
CID 113247856
tert-butyl N-[3-[4-[(2-methoxyacetyl)amino]anilino]cyclobutyl]carbamate
CID 113256330
tert-butyl N-[3-[(2-chloro-3-pyridinyl)amino]cyclobutyl]carbamate
CID 80559539
tert-butyl N-[3-(quinolin-3-ylamino)cyclobutyl]carbamate
CID 103759434
tert-butyl N-[3-[(5-chloro-1,3-benzothiazol-4-yl)amino]cyclobutyl]carbamate
CID 103759396
tert-butyl N-[3-(3-propoxyanilino)cyclobutyl]carbamate
CID 103759438
tert-butyl N-[3-(3-methylanilino)cyclopentyl]carbamate
CID 79461940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate (CID 80559110) is tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Nc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate?
The InChIKey is YJASSFVQROEMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-11-6-10(7-11)18-9-4-5-12(16)13(17)8-9/h4-5,8,10-11,18H,6-7H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate?
tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate has a molecular weight of 331.24 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate is sourced from PubChem (CID 80559110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).