3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid

C9H15F2NO4 — CID 175167022

IUPAC3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(F)CO)(C(F)CO)C1
InChIInChI=1S/C9H15F2NO4/c10-6(3-13)9(7(11)4-14)1-2-12(5-9)8(15)16/h6-7,13-14H,1-5H2,(H,15,16)
InChIKeyGTXKBBSFWYYONN-UHFFFAOYSA-N
MW239.22 g/mol
LogP0.02
Rot. Bonds4

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

3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid (PubChem CID 175167022) has the molecular formula C9H15F2NO4 and a molecular weight of 239.22 g/mol. Its IUPAC name is 3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid
PubChem CID175167022
Molecular FormulaC9H15F2NO4
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Name3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(F)CO)(C(F)CO)C1
InChIInChI=1S/C9H15F2NO4/c10-6(3-13)9(7(11)4-14)1-2-12(5-9)8(15)16/h6-7,13-14H,1-5H2,(H,15,16)
InChIKeyGTXKBBSFWYYONN-UHFFFAOYSA-N
XLogP0.02
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(2-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid
CID 68758696
Tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 170357020
(3R)-3-(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylic acid
CID 170357043
3,3-Bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylic acid
CID 170357107
2,2,2-Trifluoroethyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 115690736
Tert-butyl 3-(1,1-difluoro-2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 144129541
3-(2-Hydroxyethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 118555925
3-Hydroxy-8-oxa-2-azaspiro[4.5]decane-2-carboxylic acid
CID 175780735

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid (CID 175167022) is 3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(C(F)CO)(C(F)CO)C1.
What is the InChIKey of 3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is GTXKBBSFWYYONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4/c10-6(3-13)9(7(11)4-14)1-2-12(5-9)8(15)16/h6-7,13-14H,1-5H2,(H,15,16).
What are the key properties of 3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid?
3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 239.22 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1-fluoro-2-hydroxyethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175167022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).