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

C17H18F3NO4 — CID 120951522

IUPAC(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(OC3CCC3)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)14-9-21(8-13(14)16(23)24)15(22)10-4-6-12(7-5-10)25-11-2-1-3-11/h4-7,11,13-14H,1-3,8-9H2,(H,23,24)/t13-,14-/m1/s1
InChIKeyDWJHFZBPLXHTAE-ZIAGYGMSSA-N
MW357.33 g/mol
LogP2.95
Rot. Bonds4

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

(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951522) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is (3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951522
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(OC3CCC3)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)14-9-21(8-13(14)16(23)24)15(22)10-4-6-12(7-5-10)25-11-2-1-3-11/h4-7,11,13-14H,1-3,8-9H2,(H,23,24)/t13-,14-/m1/s1
InChIKeyDWJHFZBPLXHTAE-ZIAGYGMSSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951522) is (3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc(OC3CCC3)cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DWJHFZBPLXHTAE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H18F3NO4/c18-17(19,20)14-9-21(8-13(14)16(23)24)15(22)10-4-6-12(7-5-10)25-11-2-1-3-11/h4-7,11,13-14H,1-3,8-9H2,(H,23,24)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).