2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid

C15H18FNO3 — CID 163370948

IUPAC2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid
SMILESCc1ccc(C(=O)N(CC(=O)O)CC2CC2F)c(C)c1
InChIInChI=1S/C15H18FNO3/c1-9-3-4-12(10(2)5-9)15(20)17(8-14(18)19)7-11-6-13(11)16/h3-5,11,13H,6-8H2,1-2H3,(H,18,19)
InChIKeyGEVARNUJAKIGIN-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.19
Rot. Bonds5

About 2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid

2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid (PubChem CID 163370948) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid
PubChem CID163370948
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid
SMILESCc1ccc(C(=O)N(CC(=O)O)CC2CC2F)c(C)c1
InChIInChI=1S/C15H18FNO3/c1-9-3-4-12(10(2)5-9)15(20)17(8-14(18)19)7-11-6-13(11)16/h3-5,11,13H,6-8H2,1-2H3,(H,18,19)
InChIKeyGEVARNUJAKIGIN-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid (CID 163370948) is 2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid is Cc1ccc(C(=O)N(CC(=O)O)CC2CC2F)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid?
The InChIKey is GEVARNUJAKIGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9-3-4-12(10(2)5-9)15(20)17(8-14(18)19)7-11-6-13(11)16/h3-5,11,13H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid?
2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid has a molecular weight of 279.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylbenzoyl)-[(2-fluorocyclopropyl)methyl]amino]acetic acid is sourced from PubChem (CID 163370948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).