3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid

C14H16ClFN2O3 — CID 122066406

IUPAC3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C14H16ClFN2O3/c1-8(14(20)21)13(19)17-9-4-5-18(7-9)10-2-3-11(15)12(16)6-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyUKRWJPWYSXAZHP-UHFFFAOYSA-N
MW314.74 g/mol
LogP1.89
Rot. Bonds4

About 3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid

3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066406) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
PubChem CID122066406
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C14H16ClFN2O3/c1-8(14(20)21)13(19)17-9-4-5-18(7-9)10-2-3-11(15)12(16)6-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyUKRWJPWYSXAZHP-UHFFFAOYSA-N
XLogP1.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 138996052
N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide
CID 138996050
2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049336
N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(tetrazol-1-yl)acetamide
CID 75470219
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide
CID 131961110
(3R)-1-(4-chloro-3-fluorophenyl)-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrrolidin-3-amine
CID 124614479
1-(3-chloro-2-methylphenyl)-3-[(3R)-1-(3-fluoro-4-methylphenyl)pyrrolidin-3-yl]urea
CID 67002034
1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(5-hydroxypentan-2-yl)urea
CID 110012736
1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 110012582
N-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 110478479
(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxamide;sulfane
CID 161148090
2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride
CID 148838522

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid (CID 122066406) is 3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NC1CCN(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is UKRWJPWYSXAZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-8(14(20)21)13(19)17-9-4-5-18(7-9)10-2-3-11(15)12(16)6-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid?
3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 314.74 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).