(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid

C13H15F2NO2 — CID 124512163

IUPAC(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](c1cc(F)ccc1F)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C13H15F2NO2/c1-8(11-6-10(14)2-3-12(11)15)16-5-4-9(7-16)13(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyAPRRKOVWTWLYHA-BDAKNGLRSA-N
MW255.26 g/mol
LogP2.43
Rot. Bonds3

About (3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 124512163) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is (3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID124512163
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](c1cc(F)ccc1F)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C13H15F2NO2/c1-8(11-6-10(14)2-3-12(11)15)16-5-4-9(7-16)13(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyAPRRKOVWTWLYHA-BDAKNGLRSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 82974099
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
1-[1-(2,5-difluorophenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917481
1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905072
1-[1-(2,5-difluorophenyl)ethyl]piperidin-3-ol
CID 110900453
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
2-[1-[1-(2,5-difluorophenyl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65066035
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid
CID 65072301
(2S)-1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838450
1-[1-[2-(difluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 65066569

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 124512163) is (3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid is C[C@H](c1cc(F)ccc1F)N1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is APRRKOVWTWLYHA-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-8(11-6-10(14)2-3-12(11)15)16-5-4-9(7-16)13(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)/t8-,9+/m1/s1.
What are the key properties of (3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124512163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).