(2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane

C13H23F2N3O3 — CID 144964598

IUPAC(2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane
SMILESCC(=O)N[C@@H](C)C(=O)N1CC(F)(F)C[C@H]1C(N)=O.CCC
InChIInChI=1S/C10H15F2N3O3.C3H8/c1-5(14-6(2)16)9(18)15-4-10(11,12)3-7(15)8(13)17;1-3-2/h5,7H,3-4H2,1-2H3,(H2,13,17)(H,14,16);3H2,1-2H3/t5-,7-;/m0./s1
InChIKeyVWTHZFOTNICHKJ-KQBMADMWSA-N
MW307.34 g/mol
LogP0.65
Rot. Bonds3

About (2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane

(2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane (PubChem CID 144964598) has the molecular formula C13H23F2N3O3 and a molecular weight of 307.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane
PubChem CID144964598
Molecular FormulaC13H23F2N3O3
Molecular Weight307.34 g/mol
Exact Mass307.17
IUPAC Name(2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane
SMILESCC(=O)N[C@@H](C)C(=O)N1CC(F)(F)C[C@H]1C(N)=O.CCC
InChIInChI=1S/C10H15F2N3O3.C3H8/c1-5(14-6(2)16)9(18)15-4-10(11,12)3-7(15)8(13)17;1-3-2/h5,7H,3-4H2,1-2H3,(H2,13,17)(H,14,16);3H2,1-2H3/t5-,7-;/m0./s1
InChIKeyVWTHZFOTNICHKJ-KQBMADMWSA-N
XLogP0.65
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-aminobutyryl-L-proline isobutylamide
CID 11499834
(2S)-aminobutyryl-L-proline n-butylamide
CID 11514390
(2S)-aminobutyryl-L-proline n-pentylamide
CID 11615987
L-valyl-L-proline hexylamide
CID 11623539
(2S)-aminobutyryl-L-proline n-propylamide
CID 11637307
(2S)-aminobutyryl-L-prolinamide
CID 11579307
(2S)-aminobutyryl-L-proline-(2S)-methylbutylamide
CID 11623159
Acetyl-Pro-Ala-Pro-Ala-trifluoro methane
CID 44353385
Acetyl-Ala-Ala-Pro-Ala-trifluromethane
CID 44353386
L-leucyl-L-prolinamide
CID 11557656
L-valyl-L-prolinamide
CID 11615440
L-norleucyl-L-prolinamide
CID 11615534

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane?
The IUPAC name of (2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane (CID 144964598) is (2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane?
The canonical SMILES for (2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane is CC(=O)N[C@@H](C)C(=O)N1CC(F)(F)C[C@H]1C(N)=O.CCC.
What is the InChIKey of (2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane?
The InChIKey is VWTHZFOTNICHKJ-KQBMADMWSA-N. The full InChI is InChI=1S/C10H15F2N3O3.C3H8/c1-5(14-6(2)16)9(18)15-4-10(11,12)3-7(15)8(13)17;1-3-2/h5,7H,3-4H2,1-2H3,(H2,13,17)(H,14,16);3H2,1-2H3/t5-,7-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane?
(2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane has a molecular weight of 307.34 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 144964598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).