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

C19H18FNO4 — CID 119365906

IUPAC(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C19H18FNO4/c20-15-6-2-7-16(11-15)25-12-13-4-1-5-14(10-13)18(22)21-9-3-8-17(21)19(23)24/h1-2,4-7,10-11,17H,3,8-9,12H2,(H,23,24)/t17-/m0/s1
InChIKeyFXNITNFTEKGIPG-KRWDZBQOSA-N
MW343.35 g/mol
LogP3.09
Rot. Bonds5

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

(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365906) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is (2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365906
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C19H18FNO4/c20-15-6-2-7-16(11-15)25-12-13-4-1-5-14(10-13)18(22)21-9-3-8-17(21)19(23)24/h1-2,4-7,10-11,17H,3,8-9,12H2,(H,23,24)/t17-/m0/s1
InChIKeyFXNITNFTEKGIPG-KRWDZBQOSA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 67150374
[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650326
1-[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119355401
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553843
[(3R)-3-aminopiperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124593731
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365942
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565705
1-[3-[(2-carbamoylphenoxy)methyl]benzoyl]piperidine-2-carboxylic acid
CID 154750488
2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210179
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 119365906) is (2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2cccc(F)c2)c1.
What is the InChIKey of (2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FXNITNFTEKGIPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18FNO4/c20-15-6-2-7-16(11-15)25-12-13-4-1-5-14(10-13)18(22)21-9-3-8-17(21)19(23)24/h1-2,4-7,10-11,17H,3,8-9,12H2,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).