5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid

C21H24FNO4 — CID 178091400

IUPAC5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Oc1cccc2cccc(CCN3CC[C@@H](F)C3)c12
InChIInChI=1S/C21H24FNO4/c22-17-11-13-23(14-17)12-10-16-5-1-4-15-6-2-7-18(21(15)16)27-20(26)9-3-8-19(24)25/h1-2,4-7,17H,3,8-14H2,(H,24,25)/t17-/m1/s1
InChIKeyNKYAKTCILZRNEX-QGZVFWFLSA-N
MW373.42 g/mol
LogP3.59
Rot. Bonds8

About 5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid

5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid (PubChem CID 178091400) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is 5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid
PubChem CID178091400
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Oc1cccc2cccc(CCN3CC[C@@H](F)C3)c12
InChIInChI=1S/C21H24FNO4/c22-17-11-13-23(14-17)12-10-16-5-1-4-15-6-2-7-18(21(15)16)27-20(26)9-3-8-19(24)25/h1-2,4-7,17H,3,8-14H2,(H,24,25)/t17-/m1/s1
InChIKeyNKYAKTCILZRNEX-QGZVFWFLSA-N
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-ol
CID 178091318
(3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine
CID 178091359
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
CID 119137597
5-(2-chlorophenoxy)-5-oxopentanoic acid
CID 57264991
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
4-[2-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]piperidine
CID 71029929
3-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]propanoic acid
CID 119921488
2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]acetic acid
CID 167713960
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911
3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032355
4-(3-aminopyrrolidin-1-yl)butanoic acid
CID 62069212

Frequently Asked Questions

What is the IUPAC name of 5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid?
The IUPAC name of 5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid (CID 178091400) is 5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid?
The canonical SMILES for 5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid is O=C(O)CCCC(=O)Oc1cccc2cccc(CCN3CC[C@@H](F)C3)c12.
What is the InChIKey of 5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid?
The InChIKey is NKYAKTCILZRNEX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24FNO4/c22-17-11-13-23(14-17)12-10-16-5-1-4-15-6-2-7-18(21(15)16)27-20(26)9-3-8-19(24)25/h1-2,4-7,17H,3,8-14H2,(H,24,25)/t17-/m1/s1.
What are the key properties of 5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid?
5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid has a molecular weight of 373.42 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 178091400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).