3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid

C15H19FN2O3 — CID 122018227

IUPAC3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESCc1ccccc1C1(F)CCN(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C15H19FN2O3/c1-11-4-2-3-5-12(11)15(16)7-9-18(10-15)14(21)17-8-6-13(19)20/h2-5H,6-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyHMDCUZUCNLFLKV-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.05
Rot. Bonds4

About 3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid

3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018227) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
PubChem CID122018227
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESCc1ccccc1C1(F)CCN(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C15H19FN2O3/c1-11-4-2-3-5-12(11)15(16)7-9-18(10-15)14(21)17-8-6-13(19)20/h2-5H,6-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyHMDCUZUCNLFLKV-UHFFFAOYSA-N
XLogP2.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018216
3-[[4-(3-bromophenyl)-4-methylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018019
3-[[4-[(4-chlorophenyl)methyl]-4-fluoropiperidine-1-carbonyl]amino]propanoic acid
CID 122018821
3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119351197
3-[[1-(2-methylphenyl)cyclopropyl]methylamino]propanoic acid
CID 139017034
(3R)-N-(furan-2-ylmethyl)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 126435745
2-oxo-N-propylspiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 53177006
(3S)-2-oxo-N-propylspiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 129369255
4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid
CID 122022780
3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 114411947
3-[(3,3,5,5-tetramethylpiperidine-1-carbonyl)amino]propanoic acid
CID 122017870
4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022016

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid (CID 122018227) is 3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid is Cc1ccccc1C1(F)CCN(C(=O)NCCC(=O)O)C1.
What is the InChIKey of 3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The InChIKey is HMDCUZUCNLFLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-11-4-2-3-5-12(11)15(16)7-9-18(10-15)14(21)17-8-6-13(19)20/h2-5H,6-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-3-(2-methylphenyl)pyrrolidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).