1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C13H16FNO3 — CID 3998097

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CN2CCCC2C(=O)O)cc1F
InChIInChI=1S/C13H16FNO3/c1-18-12-5-4-9(7-10(12)14)8-15-6-2-3-11(15)13(16)17/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyRBUWGJJFAMAPLS-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.88
Rot. Bonds4

About 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3998097) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3998097
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CN2CCCC2C(=O)O)cc1F
InChIInChI=1S/C13H16FNO3/c1-18-12-5-4-9(7-10(12)14)8-15-6-2-3-11(15)13(16)17/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyRBUWGJJFAMAPLS-UHFFFAOYSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(2S)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038883
1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119909233
(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038828
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785527
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxopyrrolidine-2-carboxylic acid
CID 82122955
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95335027

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3998097) is 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(CN2CCCC2C(=O)O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RBUWGJJFAMAPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-18-12-5-4-9(7-10(12)14)8-15-6-2-3-11(15)13(16)17/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 253.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3998097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).