(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid

C13H16FNO3 — CID 94918445

IUPAC(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(CCOc2ccccc2F)C1
InChIInChI=1S/C13H16FNO3/c14-11-3-1-2-4-12(11)18-8-7-15-6-5-10(9-15)13(16)17/h1-4,10H,5-9H2,(H,16,17)/t10-/m0/s1
InChIKeyHUWQRYMVUCIHJL-JTQLQIEISA-N
MW253.27 g/mol
LogP1.61
Rot. Bonds5

About (3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid

(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 94918445) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID94918445
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(CCOc2ccccc2F)C1
InChIInChI=1S/C13H16FNO3/c14-11-3-1-2-4-12(11)18-8-7-15-6-5-10(9-15)13(16)17/h1-4,10H,5-9H2,(H,16,17)/t10-/m0/s1
InChIKeyHUWQRYMVUCIHJL-JTQLQIEISA-N
XLogP1.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904523
methyl 1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylate
CID 113224746
(3R)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidin-3-ol
CID 78963291
1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63031287
N-benzyl-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
CID 27107038
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
2-[1-[2-(2-fluorophenoxy)ethyl]azetidin-3-yl]acetic acid
CID 64618532
1-[2-(2-fluorophenoxy)ethyl]-N-propylpiperidine-4-carboxamide
CID 134046317
(3R)-1-[4-(2-fluorophenoxy)butanoyl]piperidine-3-carboxylic acid
CID 124576580
1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909139
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
CID 2943940

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid (CID 94918445) is (3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(CCOc2ccccc2F)C1.
What is the InChIKey of (3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HUWQRYMVUCIHJL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16FNO3/c14-11-3-1-2-4-12(11)18-8-7-15-6-5-10(9-15)13(16)17/h1-4,10H,5-9H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 253.27 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94918445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).