(3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

C15H18FNO3 — CID 120953267

IUPAC(3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)c1cccc(F)c1
InChIInChI=1S/C15H18FNO3/c1-9-7-17(8-13(9)15(19)20)14(18)10(2)11-4-3-5-12(16)6-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)/t9-,10?,13-/m1/s1
InChIKeyWJPFGQNVCHYIPG-NDAPUWOLSA-N
MW279.31 g/mol
LogP2.11
Rot. Bonds3

About (3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953267) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953267
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)c1cccc(F)c1
InChIInChI=1S/C15H18FNO3/c1-9-7-17(8-13(9)15(19)20)14(18)10(2)11-4-3-5-12(16)6-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)/t9-,10?,13-/m1/s1
InChIKeyWJPFGQNVCHYIPG-NDAPUWOLSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(2R)-2-(3-fluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576767
2-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561844
1-(2-hydroxy-2-phenylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721911
(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112351
3-fluoro-1-[2-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119259491
2-(3-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538803
(3S)-4-[(2R)-2-(3-fluorophenyl)propanoyl]morpholine-3-carboxylic acid
CID 125154094
(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953108
(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120951995
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119621964
1-(4-fluoro-2-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 107013584
1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118112

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120953267) is (3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is CC(C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)c1cccc(F)c1.
What is the InChIKey of (3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WJPFGQNVCHYIPG-NDAPUWOLSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9-7-17(8-13(9)15(19)20)14(18)10(2)11-4-3-5-12(16)6-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)/t9-,10?,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).