methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate

C16H22FNO2 — CID 106662137

IUPACmethyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NC1CC(C)(C)CC1C
InChIInChI=1S/C16H22FNO2/c1-10-8-16(2,3)9-14(10)18-13-6-5-11(17)7-12(13)15(19)20-4/h5-7,10,14,18H,8-9H2,1-4H3
InChIKeyHCDMFHSPYKDGTF-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.85
Rot. Bonds3

About methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate

methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate (PubChem CID 106662137) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate
PubChem CID106662137
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Namemethyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NC1CC(C)(C)CC1C
InChIInChI=1S/C16H22FNO2/c1-10-8-16(2,3)9-14(10)18-13-6-5-11(17)7-12(13)15(19)20-4/h5-7,10,14,18H,8-9H2,1-4H3
InChIKeyHCDMFHSPYKDGTF-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate
CID 64744221
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
CID 63307711
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
methyl 2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-5-fluorobenzoate
CID 81234261
2-[(2,3-dimethylcyclopentyl)amino]-5-fluorobenzoic acid
CID 64922679
methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate
CID 115452631
5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662857
methyl 2-[[2-(cyclopentylamino)acetyl]amino]-5-fluorobenzoate
CID 60850707
methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
CID 60867845

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate?
The IUPAC name of methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate (CID 106662137) is methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate is COC(=O)c1cc(F)ccc1NC1CC(C)(C)CC1C.
What is the InChIKey of methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate?
The InChIKey is HCDMFHSPYKDGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-10-8-16(2,3)9-14(10)18-13-6-5-11(17)7-12(13)15(19)20-4/h5-7,10,14,18H,8-9H2,1-4H3.
What are the key properties of methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate?
methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate has a molecular weight of 279.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate is sourced from PubChem (CID 106662137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).