methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate

C15H20FNO2 — CID 79860460

IUPACmethyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC2CCCC2(C)C)c1
InChIInChI=1S/C15H20FNO2/c1-15(2)8-4-5-13(15)17-12-9-10(14(18)19-3)6-7-11(12)16/h6-7,9,13,17H,4-5,8H2,1-3H3
InChIKeyROAMOFNCOKZMLE-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.60
Rot. Bonds3

About methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate

methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate (PubChem CID 79860460) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
PubChem CID79860460
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Namemethyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC2CCCC2(C)C)c1
InChIInChI=1S/C15H20FNO2/c1-15(2)8-4-5-13(15)17-12-9-10(14(18)19-3)6-7-11(12)16/h6-7,9,13,17H,4-5,8H2,1-3H3
InChIKeyROAMOFNCOKZMLE-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
CID 79834911
methyl 3-[(4,4-dimethylthian-3-yl)amino]-4-fluorobenzoate
CID 79947760
methyl 2-[(2,2-dimethylcyclopentyl)amino]benzoate
CID 79864939
4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 79873059
3-[(2,2-dimethylcyclopentyl)amino]-N,N,4-trimethylbenzamide
CID 79860799
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79872961
ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
CID 79870537
methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate
CID 61308025
methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate
CID 65084484
methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
CID 43684495
N-(2,2-dimethylcyclohexyl)-2-fluoroaniline
CID 79828760
methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate
CID 81466913

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate (CID 79860460) is methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC2CCCC2(C)C)c1.
What is the InChIKey of methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate?
The InChIKey is ROAMOFNCOKZMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-15(2)8-4-5-13(15)17-12-9-10(14(18)19-3)6-7-11(12)16/h6-7,9,13,17H,4-5,8H2,1-3H3.
What are the key properties of methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate?
methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate has a molecular weight of 265.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 79860460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).