(3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid

C21H28FNO5 — CID 57130310

IUPAC(3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)[C@H]1CC(=O)N(Cc2ccc(F)cc2)[C@@H]1C=C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C21H28FNO5/c1-13(2)18-11-20(26)23(12-14-3-5-15(22)6-4-14)19(18)8-7-16(24)9-17(25)10-21(27)28/h3-8,13,16-19,24-25H,9-12H2,1-2H3,(H,27,28)/t16-,17-,18-,19-/m1/s1
InChIKeyKBUHFJIQHGZFDQ-NCXUSEDFSA-N
MW393.46 g/mol
LogP2.34
Rot. Bonds9

About (3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 57130310) has the molecular formula C21H28FNO5 and a molecular weight of 393.46 g/mol. Its IUPAC name is (3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID57130310
Molecular FormulaC21H28FNO5
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name(3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)[C@H]1CC(=O)N(Cc2ccc(F)cc2)[C@@H]1C=C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C21H28FNO5/c1-13(2)18-11-20(26)23(12-14-3-5-15(22)6-4-14)19(18)8-7-16(24)9-17(25)10-21(27)28/h3-8,13,16-19,24-25H,9-12H2,1-2H3,(H,27,28)/t16-,17-,18-,19-/m1/s1
InChIKeyKBUHFJIQHGZFDQ-NCXUSEDFSA-N
XLogP2.34
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 57130310) is (3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)[C@H]1CC(=O)N(Cc2ccc(F)cc2)[C@@H]1C=C[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is KBUHFJIQHGZFDQ-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H28FNO5/c1-13(2)18-11-20(26)23(12-14-3-5-15(22)6-4-14)19(18)8-7-16(24)9-17(25)10-21(27)28/h3-8,13,16-19,24-25H,9-12H2,1-2H3,(H,27,28)/t16-,17-,18-,19-/m1/s1.
What are the key properties of (3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 393.46 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 57130310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).