(2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

C23H23FN2O4 — CID 70330137

IUPAC(2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESO=C(NCC#Cc1ccc(F)cc1)[C@H](O)C(O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C23H23FN2O4/c24-18-12-10-16(11-13-18)6-4-14-25-22(29)20(27)21(28)23(30)26-15-5-9-19(26)17-7-2-1-3-8-17/h1-3,7-8,10-13,19-21,27-28H,5,9,14-15H2,(H,25,29)/t19?,20-,21?/m1/s1
InChIKeyCTBHQDYOXQLGIA-NYLDSWQDSA-N
MW410.45 g/mol
LogP1.38
Rot. Bonds5

About (2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

(2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 70330137) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is (2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
PubChem CID70330137
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name(2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESO=C(NCC#Cc1ccc(F)cc1)[C@H](O)C(O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C23H23FN2O4/c24-18-12-10-16(11-13-18)6-4-14-25-22(29)20(27)21(28)23(30)26-15-5-9-19(26)17-7-2-1-3-8-17/h1-3,7-8,10-13,19-21,27-28H,5,9,14-15H2,(H,25,29)/t19?,20-,21?/m1/s1
InChIKeyCTBHQDYOXQLGIA-NYLDSWQDSA-N
XLogP1.38
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The IUPAC name of (2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 70330137) is (2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The canonical SMILES for (2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is O=C(NCC#Cc1ccc(F)cc1)[C@H](O)C(O)C(=O)N1CCCC1c1ccccc1.
What is the InChIKey of (2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The InChIKey is CTBHQDYOXQLGIA-NYLDSWQDSA-N. The full InChI is InChI=1S/C23H23FN2O4/c24-18-12-10-16(11-13-18)6-4-14-25-22(29)20(27)21(28)23(30)26-15-5-9-19(26)17-7-2-1-3-8-17/h1-3,7-8,10-13,19-21,27-28H,5,9,14-15H2,(H,25,29)/t19?,20-,21?/m1/s1.
What are the key properties of (2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
(2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide has a molecular weight of 410.45 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 70330137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).