2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid

C12H21FN2O3 — CID 101227057

IUPAC2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(F)C(=O)O
InChIInChI=1S/C12H21FN2O3/c1-3-7(2)10(14)11(16)15-6-4-5-8(15)9(13)12(17)18/h7-10H,3-6,14H2,1-2H3,(H,17,18)/t7-,8-,9?,10-/m0/s1
InChIKeyKZXULCCQYYPUTF-HQRIKABESA-N
MW260.31 g/mol
LogP0.77
Rot. Bonds5

About 2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid

2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid (PubChem CID 101227057) has the molecular formula C12H21FN2O3 and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid
PubChem CID101227057
Molecular FormulaC12H21FN2O3
Molecular Weight260.31 g/mol
Exact Mass260.15
IUPAC Name2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(F)C(=O)O
InChIInChI=1S/C12H21FN2O3/c1-3-7(2)10(14)11(16)15-6-4-5-8(15)9(13)12(17)18/h7-10H,3-6,14H2,1-2H3,(H,17,18)/t7-,8-,9?,10-/m0/s1
InChIKeyKZXULCCQYYPUTF-HQRIKABESA-N
XLogP0.77
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid?
The IUPAC name of 2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid (CID 101227057) is 2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid?
The canonical SMILES for 2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid is CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(F)C(=O)O.
What is the InChIKey of 2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid?
The InChIKey is KZXULCCQYYPUTF-HQRIKABESA-N. The full InChI is InChI=1S/C12H21FN2O3/c1-3-7(2)10(14)11(16)15-6-4-5-8(15)9(13)12(17)18/h7-10H,3-6,14H2,1-2H3,(H,17,18)/t7-,8-,9?,10-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid?
2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid has a molecular weight of 260.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-fluoroacetic acid is sourced from PubChem (CID 101227057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).