(2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid

C17H16FNO5 — CID 71677791

IUPAC(2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid
SMILESO=C(CCc1cc(C(=O)c2cccc(F)c2)c[nH]1)C[C@@H](O)C(=O)O
InChIInChI=1S/C17H16FNO5/c18-12-3-1-2-10(6-12)16(22)11-7-13(19-9-11)4-5-14(20)8-15(21)17(23)24/h1-3,6-7,9,15,19,21H,4-5,8H2,(H,23,24)/t15-/m1/s1
InChIKeyDNYXCCOIBSCLBL-OAHLLOKOSA-N
MW333.32 g/mol
LogP1.72
Rot. Bonds8

About (2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid

(2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid (PubChem CID 71677791) has the molecular formula C17H16FNO5 and a molecular weight of 333.32 g/mol. Its IUPAC name is (2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid
PubChem CID71677791
Molecular FormulaC17H16FNO5
Molecular Weight333.32 g/mol
Exact Mass333.10
IUPAC Name(2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid
SMILESO=C(CCc1cc(C(=O)c2cccc(F)c2)c[nH]1)C[C@@H](O)C(=O)O
InChIInChI=1S/C17H16FNO5/c18-12-3-1-2-10(6-12)16(22)11-7-13(19-9-11)4-5-14(20)8-15(21)17(23)24/h1-3,6-7,9,15,19,21H,4-5,8H2,(H,23,24)/t15-/m1/s1
InChIKeyDNYXCCOIBSCLBL-OAHLLOKOSA-N
XLogP1.72
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid?
The IUPAC name of (2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid (CID 71677791) is (2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid.
What is the SMILES notation for (2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid?
The canonical SMILES for (2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid is O=C(CCc1cc(C(=O)c2cccc(F)c2)c[nH]1)C[C@@H](O)C(=O)O.
What is the InChIKey of (2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid?
The InChIKey is DNYXCCOIBSCLBL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16FNO5/c18-12-3-1-2-10(6-12)16(22)11-7-13(19-9-11)4-5-14(20)8-15(21)17(23)24/h1-3,6-7,9,15,19,21H,4-5,8H2,(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid?
(2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid has a molecular weight of 333.32 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid is sourced from PubChem (CID 71677791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).