2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid

C16H20F2N2O3 — CID 124685331

IUPAC2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)[C@@H]1C[C@H]1c1c(F)cccc1F
InChIInChI=1S/C16H20F2N2O3/c1-19(2)6-7-20(9-14(21)22)16(23)11-8-10(11)15-12(17)4-3-5-13(15)18/h3-5,10-11H,6-9H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyZNONEHVUZFHGQU-GHMZBOCLSA-N
MW326.34 g/mol
LogP1.54
Rot. Bonds7

About 2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid

2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 124685331) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID124685331
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)[C@@H]1C[C@H]1c1c(F)cccc1F
InChIInChI=1S/C16H20F2N2O3/c1-19(2)6-7-20(9-14(21)22)16(23)11-8-10(11)15-12(17)4-3-5-13(15)18/h3-5,10-11H,6-9H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyZNONEHVUZFHGQU-GHMZBOCLSA-N
XLogP1.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid (CID 124685331) is 2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)[C@@H]1C[C@H]1c1c(F)cccc1F.
What is the InChIKey of 2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is ZNONEHVUZFHGQU-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-19(2)6-7-20(9-14(21)22)16(23)11-8-10(11)15-12(17)4-3-5-13(15)18/h3-5,10-11H,6-9H2,1-2H3,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 326.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 124685331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).