(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H18F3NO4 — CID 120951065

IUPAC(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18F3NO4/c1-2-20-5-3-4-10(17)16-6-8(11(18)19)9(7-16)12(13,14)15/h8-9H,2-7H2,1H3,(H,18,19)/t8-,9-/m1/s1
InChIKeyPPJHLJROQJLQJC-RKDXNWHRSA-N
MW297.27 g/mol
LogP1.52
Rot. Bonds6

About (3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951065) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951065
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18F3NO4/c1-2-20-5-3-4-10(17)16-6-8(11(18)19)9(7-16)12(13,14)15/h8-9H,2-7H2,1H3,(H,18,19)/t8-,9-/m1/s1
InChIKeyPPJHLJROQJLQJC-RKDXNWHRSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.52
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-(2-pentoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950347
(3S,4S)-1-[3-(cyclopropylmethoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950395
(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951844
(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951748
(3S,4S)-1-[4-(2,4-difluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950900
(3S,4S)-1-(3-cyclohexylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950638
(3S,4S)-1-[2-(2-ethoxyphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950377
(3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951369
(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950466
(3S,4S)-1-[2-(2-ethylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951270
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951851
(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951156

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951065) is (3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCOCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PPJHLJROQJLQJC-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-2-20-5-3-4-10(17)16-6-8(11(18)19)9(7-16)12(13,14)15/h8-9H,2-7H2,1H3,(H,18,19)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.52, 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-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).