5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid

C14H17FN2O3 — CID 61201200

IUPAC5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
SMILESCC(C1CC1)N(C)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C14H17FN2O3/c1-8(9-3-4-9)17(2)14(20)16-10-5-6-12(15)11(7-10)13(18)19/h5-9H,3-4H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyHXNJVWXURXZAKG-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.79
Rot. Bonds4

About 5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid

5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid (PubChem CID 61201200) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
PubChem CID61201200
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
SMILESCC(C1CC1)N(C)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C14H17FN2O3/c1-8(9-3-4-9)17(2)14(20)16-10-5-6-12(15)11(7-10)13(18)19/h5-9H,3-4H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyHXNJVWXURXZAKG-UHFFFAOYSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-5-hydroxybenzoic acid
CID 61406052
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089
5-(dicyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61480748
3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid
CID 61201944
3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 61202884
2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61193998
5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61442800
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 61198437
5-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
CID 64766907
2-[5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-pyridinyl]acetic acid
CID 107340505

Frequently Asked Questions

What is the IUPAC name of 5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid (CID 61201200) is 5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid is CC(C1CC1)N(C)C(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid?
The InChIKey is HXNJVWXURXZAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-8(9-3-4-9)17(2)14(20)16-10-5-6-12(15)11(7-10)13(18)19/h5-9H,3-4H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid?
5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid has a molecular weight of 280.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 61201200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).