(3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid

C7H12FNO3 — CID 68758696

IUPAC(3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](CC(O)F)C1
InChIInChI=1S/C7H12FNO3/c8-6(10)3-5-1-2-9(4-5)7(11)12/h5-6,10H,1-4H2,(H,11,12)/t5-,6?/m0/s1
InChIKeyYOYYHVCKGNZFRE-ZBHICJROSA-N
MW177.17 g/mol
LogP0.66
Rot. Bonds2

About (3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid

(3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid (PubChem CID 68758696) has the molecular formula C7H12FNO3 and a molecular weight of 177.17 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid
PubChem CID68758696
Molecular FormulaC7H12FNO3
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name(3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](CC(O)F)C1
InChIInChI=1S/C7H12FNO3/c8-6(10)3-5-1-2-9(4-5)7(11)12/h5-6,10H,1-4H2,(H,11,12)/t5-,6?/m0/s1
InChIKeyYOYYHVCKGNZFRE-ZBHICJROSA-N
XLogP0.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid (CID 68758696) is (3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@H](CC(O)F)C1.
What is the InChIKey of (3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is YOYYHVCKGNZFRE-ZBHICJROSA-N. The full InChI is InChI=1S/C7H12FNO3/c8-6(10)3-5-1-2-9(4-5)7(11)12/h5-6,10H,1-4H2,(H,11,12)/t5-,6?/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid?
(3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 177.17 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68758696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).