2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid

C16H20F2N2O3 — CID 129008200

IUPAC2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
SMILESCC1(NCC(=O)O)CCN(C(=O)CCc2cc(F)ccc2F)C1
InChIInChI=1S/C16H20F2N2O3/c1-16(19-9-15(22)23)6-7-20(10-16)14(21)5-2-11-8-12(17)3-4-13(11)18/h3-4,8,19H,2,5-7,9-10H2,1H3,(H,22,23)
InChIKeyAIAGSDRRLCZMPF-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.56
Rot. Bonds6

About 2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid

2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid (PubChem CID 129008200) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
PubChem CID129008200
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
SMILESCC1(NCC(=O)O)CCN(C(=O)CCc2cc(F)ccc2F)C1
InChIInChI=1S/C16H20F2N2O3/c1-16(19-9-15(22)23)6-7-20(10-16)14(21)5-2-11-8-12(17)3-4-13(11)18/h3-4,8,19H,2,5-7,9-10H2,1H3,(H,22,23)
InChIKeyAIAGSDRRLCZMPF-UHFFFAOYSA-N
XLogP1.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid (CID 129008200) is 2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid is CC1(NCC(=O)O)CCN(C(=O)CCc2cc(F)ccc2F)C1.
What is the InChIKey of 2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The InChIKey is AIAGSDRRLCZMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-16(19-9-15(22)23)6-7-20(10-16)14(21)5-2-11-8-12(17)3-4-13(11)18/h3-4,8,19H,2,5-7,9-10H2,1H3,(H,22,23).
What are the key properties of 2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid has a molecular weight of 326.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(2,5-difluorophenyl)propanoyl]-3-methylpyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 129008200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).