(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid

C17H21FN2O4 — CID 119363163

IUPAC(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C1CCN(c2ccc(F)cc2)C1=O)C(=O)O
InChIInChI=1S/C17H21FN2O4/c1-10(2)9-14(17(23)24)19-15(21)13-7-8-20(16(13)22)12-5-3-11(18)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,21)(H,23,24)/t13?,14-/m1/s1
InChIKeyXQNLLYLRIINDAM-ARLHGKGLSA-N
MW336.36 g/mol
LogP1.79
Rot. Bonds6

About (2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid

(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119363163) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is (2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119363163
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C1CCN(c2ccc(F)cc2)C1=O)C(=O)O
InChIInChI=1S/C17H21FN2O4/c1-10(2)9-14(17(23)24)19-15(21)13-7-8-20(16(13)22)12-5-3-11(18)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,21)(H,23,24)/t13?,14-/m1/s1
InChIKeyXQNLLYLRIINDAM-ARLHGKGLSA-N
XLogP1.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid (CID 119363163) is (2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)C1CCN(c2ccc(F)cc2)C1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is XQNLLYLRIINDAM-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-10(2)9-14(17(23)24)19-15(21)13-7-8-20(16(13)22)12-5-3-11(18)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,21)(H,23,24)/t13?,14-/m1/s1.
What are the key properties of (2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 336.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119363163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).