1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid

C14H17FN2O3 — CID 63032088

IUPAC1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H17FN2O3/c1-16(8-10-2-4-12(15)5-3-10)14(20)17-7-6-11(9-17)13(18)19/h2-5,11H,6-9H2,1H3,(H,18,19)
InChIKeyWRRJOIUNJLLDBI-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.78
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63032088) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63032088
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H17FN2O3/c1-16(8-10-2-4-12(15)5-3-10)14(20)17-7-6-11(9-17)13(18)19/h2-5,11H,6-9H2,1H3,(H,18,19)
InChIKeyWRRJOIUNJLLDBI-UHFFFAOYSA-N
XLogP1.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81117692
1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030695
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61413418
(2R)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922881
(3R)-1-[furan-3-ylmethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120132
(3R)-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81121086
1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032262
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
1-[2-methoxyethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030368
4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
CID 61402615
1-[(2-chlorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 61416776
(3R)-1-[(2R)-1-[(4-fluorophenyl)methyl]piperidine-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778435

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 63032088) is 1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid is CN(Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WRRJOIUNJLLDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-16(8-10-2-4-12(15)5-3-10)14(20)17-7-6-11(9-17)13(18)19/h2-5,11H,6-9H2,1H3,(H,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).