4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid

C15H19FN2O3 — CID 63190120

IUPAC4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid
SMILESCC(C)N(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H19FN2O3/c1-9(2)18(8-10-3-4-10)15(21)17-13-6-5-11(14(19)20)7-12(13)16/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyINSLJWPIHOOPPG-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.18
Rot. Bonds5

About 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid

4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid (PubChem CID 63190120) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid
PubChem CID63190120
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid
SMILESCC(C)N(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H19FN2O3/c1-9(2)18(8-10-3-4-10)15(21)17-13-6-5-11(14(19)20)7-12(13)16/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyINSLJWPIHOOPPG-UHFFFAOYSA-N
XLogP3.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-3-fluorobenzoic acid
CID 107400146
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796201
5-bromo-2-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073503
3-(2-fluorophenyl)-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea
CID 79701630
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid
CID 55148436
4-[[cyclopropyl(propyl)carbamoyl]amino]-3-fluorobenzoic acid
CID 63190019
3-(2,4-difluorophenyl)-1-propan-2-yl-1-(pyrrolidin-2-ylmethyl)urea
CID 106613190
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 107400276
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid (CID 63190120) is 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid is CC(C)N(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid?
The InChIKey is INSLJWPIHOOPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-9(2)18(8-10-3-4-10)15(21)17-13-6-5-11(14(19)20)7-12(13)16/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid?
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid has a molecular weight of 294.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 63190120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).