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

C17H18F3NO3 — CID 120950952

IUPAC(3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2(c3ccccc3)CCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H18F3NO3/c18-17(19,20)13-10-21(9-12(13)14(22)23)15(24)16(7-4-8-16)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,22,23)/t12-,13-/m1/s1
InChIKeyYPEJYWARUJXFSF-CHWSQXEVSA-N
MW341.33 g/mol
LogP2.83
Rot. Bonds3

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

(3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950952) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is (3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950952
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name(3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2(c3ccccc3)CCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H18F3NO3/c18-17(19,20)13-10-21(9-12(13)14(22)23)15(24)16(7-4-8-16)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,22,23)/t12-,13-/m1/s1
InChIKeyYPEJYWARUJXFSF-CHWSQXEVSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950952) is (3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C2(c3ccccc3)CCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YPEJYWARUJXFSF-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H18F3NO3/c18-17(19,20)13-10-21(9-12(13)14(22)23)15(24)16(7-4-8-16)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,22,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 341.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).