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

C17H22FNO3 — CID 72907793

IUPAC(3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)CCc2ccc(F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H22FNO3/c1-11(2)14-9-19(10-15(14)17(21)22)16(20)8-5-12-3-6-13(18)7-4-12/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyKLLQCIJQHPGKII-LSDHHAIUSA-N
MW307.36 g/mol
LogP2.57
Rot. Bonds5

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

(3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72907793) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is (3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72907793
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name(3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)CCc2ccc(F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H22FNO3/c1-11(2)14-9-19(10-15(14)17(21)22)16(20)8-5-12-3-6-13(18)7-4-12/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyKLLQCIJQHPGKII-LSDHHAIUSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72907793) is (3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(C(=O)CCc2ccc(F)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is KLLQCIJQHPGKII-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11(2)14-9-19(10-15(14)17(21)22)16(20)8-5-12-3-6-13(18)7-4-12/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 307.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72907793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).