cyclopentyl 3,5-diamino-4-tert-butylbenzoate

C16H24N2O2 — CID 20514746

IUPACcyclopentyl 3,5-diamino-4-tert-butylbenzoate
SMILESCC(C)(C)c1c(N)cc(C(=O)OC2CCCC2)cc1N
InChIInChI=1S/C16H24N2O2/c1-16(2,3)14-12(17)8-10(9-13(14)18)15(19)20-11-6-4-5-7-11/h8-9,11H,4-7,17-18H2,1-3H3
InChIKeyVARZJAPFLYPSFS-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.25
Rot. Bonds2

About cyclopentyl 3,5-diamino-4-tert-butylbenzoate

cyclopentyl 3,5-diamino-4-tert-butylbenzoate (PubChem CID 20514746) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is cyclopentyl 3,5-diamino-4-tert-butylbenzoate.

Molecular Properties

Compound Namecyclopentyl 3,5-diamino-4-tert-butylbenzoate
PubChem CID20514746
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namecyclopentyl 3,5-diamino-4-tert-butylbenzoate
SMILESCC(C)(C)c1c(N)cc(C(=O)OC2CCCC2)cc1N
InChIInChI=1S/C16H24N2O2/c1-16(2,3)14-12(17)8-10(9-13(14)18)15(19)20-11-6-4-5-7-11/h8-9,11H,4-7,17-18H2,1-3H3
InChIKeyVARZJAPFLYPSFS-UHFFFAOYSA-N
XLogP3.25
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate
CID 70543280
cyclopentyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309816
cyclohexyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310617
cycloheptyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310474
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cyclohexyl 3-amino-5-methoxybenzoate
CID 81092610
dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate
CID 22679066
(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
CID 23514853
cyclobutyl 3-amino-4-(dimethylamino)benzoate
CID 62383283
cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381640

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3,5-diamino-4-tert-butylbenzoate?
The IUPAC name of cyclopentyl 3,5-diamino-4-tert-butylbenzoate (CID 20514746) is cyclopentyl 3,5-diamino-4-tert-butylbenzoate.
What is the SMILES notation for cyclopentyl 3,5-diamino-4-tert-butylbenzoate?
The canonical SMILES for cyclopentyl 3,5-diamino-4-tert-butylbenzoate is CC(C)(C)c1c(N)cc(C(=O)OC2CCCC2)cc1N.
What is the InChIKey of cyclopentyl 3,5-diamino-4-tert-butylbenzoate?
The InChIKey is VARZJAPFLYPSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)14-12(17)8-10(9-13(14)18)15(19)20-11-6-4-5-7-11/h8-9,11H,4-7,17-18H2,1-3H3.
What are the key properties of cyclopentyl 3,5-diamino-4-tert-butylbenzoate?
cyclopentyl 3,5-diamino-4-tert-butylbenzoate has a molecular weight of 276.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 3,5-diamino-4-tert-butylbenzoate is sourced from PubChem (CID 20514746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).