2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid

C13H14F2N2O3 — CID 62866271

IUPAC2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid
SMILESO=C(CNCC1CC1)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H14F2N2O3/c14-9-3-8(13(19)20)11(4-10(9)15)17-12(18)6-16-5-7-1-2-7/h3-4,7,16H,1-2,5-6H2,(H,17,18)(H,19,20)
InChIKeyOUPKRPHTCBMZEU-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.60
Rot. Bonds6

About 2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid

2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid (PubChem CID 62866271) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid
PubChem CID62866271
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid
SMILESO=C(CNCC1CC1)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H14F2N2O3/c14-9-3-8(13(19)20)11(4-10(9)15)17-12(18)6-16-5-7-1-2-7/h3-4,7,16H,1-2,5-6H2,(H,17,18)(H,19,20)
InChIKeyOUPKRPHTCBMZEU-UHFFFAOYSA-N
XLogP1.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid (CID 62866271) is 2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid is O=C(CNCC1CC1)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid?
The InChIKey is OUPKRPHTCBMZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-9-3-8(13(19)20)11(4-10(9)15)17-12(18)6-16-5-7-1-2-7/h3-4,7,16H,1-2,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid?
2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid has a molecular weight of 284.26 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 62866271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).