5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C17H22F2N2O3 — CID 124682768

IUPAC5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N[C@@H]1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C17H22F2N2O3/c1-17(2,9-16(23)24)8-15(22)20-12-5-6-21(10-12)14-4-3-11(18)7-13(14)19/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,20,22)(H,23,24)/t12-/m1/s1
InChIKeyLMOSDFYGDYLBHJ-GFCCVEGCSA-N
MW340.37 g/mol
LogP2.55
Rot. Bonds6

About 5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 124682768) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID124682768
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N[C@@H]1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C17H22F2N2O3/c1-17(2,9-16(23)24)8-15(22)20-12-5-6-21(10-12)14-4-3-11(18)7-13(14)19/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,20,22)(H,23,24)/t12-/m1/s1
InChIKeyLMOSDFYGDYLBHJ-GFCCVEGCSA-N
XLogP2.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 124682768) is 5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N[C@@H]1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is LMOSDFYGDYLBHJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-17(2,9-16(23)24)8-15(22)20-12-5-6-21(10-12)14-4-3-11(18)7-13(14)19/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,20,22)(H,23,24)/t12-/m1/s1.
What are the key properties of 5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 340.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 124682768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).