(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H17F4NO4 — CID 120951748

IUPAC(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCOc2ccc(F)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H17F4NO4/c17-10-3-5-11(6-4-10)25-7-1-2-14(22)21-8-12(15(23)24)13(9-21)16(18,19)20/h3-6,12-13H,1-2,7-9H2,(H,23,24)/t12-,13-/m1/s1
InChIKeySNZZKZIHYVHUAQ-CHWSQXEVSA-N
MW363.31 g/mol
LogP2.71
Rot. Bonds6

About (3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951748) has the molecular formula C16H17F4NO4 and a molecular weight of 363.31 g/mol. Its IUPAC name is (3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951748
Molecular FormulaC16H17F4NO4
Molecular Weight363.31 g/mol
Exact Mass363.11
IUPAC Name(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCOc2ccc(F)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H17F4NO4/c17-10-3-5-11(6-4-10)25-7-1-2-14(22)21-8-12(15(23)24)13(9-21)16(18,19)20/h3-6,12-13H,1-2,7-9H2,(H,23,24)/t12-,13-/m1/s1
InChIKeySNZZKZIHYVHUAQ-CHWSQXEVSA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-[4-(2,4-difluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950900
(3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951369
1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118917
(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951065
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951844
(3S,4S)-1-[3-(2-nitrophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951370
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119410463
(3S,4S)-1-[3-(cyclopropylmethoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950395
(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951516
(3S,4S)-1-[2-(2-ethoxyphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950377
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951748) is (3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCCOc2ccc(F)cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SNZZKZIHYVHUAQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17F4NO4/c17-10-3-5-11(6-4-10)25-7-1-2-14(22)21-8-12(15(23)24)13(9-21)16(18,19)20/h3-6,12-13H,1-2,7-9H2,(H,23,24)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 363.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).