methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate

C14H18FNO3 — CID 175124320

IUPACmethyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(C(N)=O)C(C)C)cc1F
InChIInChI=1S/C14H18FNO3/c1-8(2)11(13(16)17)6-9-4-5-10(12(15)7-9)14(18)19-3/h4-5,7-8,11H,6H2,1-3H3,(H2,16,17)
InChIKeyOTPMGPOQOZKGTQ-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.91
Rot. Bonds5

About methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate

methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate (PubChem CID 175124320) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate
PubChem CID175124320
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(C(N)=O)C(C)C)cc1F
InChIInChI=1S/C14H18FNO3/c1-8(2)11(13(16)17)6-9-4-5-10(12(15)7-9)14(18)19-3/h4-5,7-8,11H,6H2,1-3H3,(H2,16,17)
InChIKeyOTPMGPOQOZKGTQ-UHFFFAOYSA-N
XLogP1.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
CID 106699705
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749450
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 106699905

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate (CID 175124320) is methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate is COC(=O)c1ccc(CC(C(N)=O)C(C)C)cc1F.
What is the InChIKey of methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate?
The InChIKey is OTPMGPOQOZKGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-8(2)11(13(16)17)6-9-4-5-10(12(15)7-9)14(18)19-3/h4-5,7-8,11H,6H2,1-3H3,(H2,16,17).
What are the key properties of methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate?
methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate has a molecular weight of 267.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate is sourced from PubChem (CID 175124320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).