1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3NO2S — CID 65061012

IUPAC1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C(c2cccs2)C2CC2)C1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)13(12(19)20)5-6-18(8-13)11(9-3-4-9)10-2-1-7-21-10/h1-2,7,9,11H,3-6,8H2,(H,19,20)
InChIKeyONBRBBUYJFWQLA-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.54
Rot. Bonds4

About 1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65061012) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65061012
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C(c2cccs2)C2CC2)C1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)13(12(19)20)5-6-18(8-13)11(9-3-4-9)10-2-1-7-21-10/h1-2,7,9,11H,3-6,8H2,(H,19,20)
InChIKeyONBRBBUYJFWQLA-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65061012) is 1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(C(c2cccs2)C2CC2)C1.
What is the InChIKey of 1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ONBRBBUYJFWQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-14(16,17)13(12(19)20)5-6-18(8-13)11(9-3-4-9)10-2-1-7-21-10/h1-2,7,9,11H,3-6,8H2,(H,19,20).
What are the key properties of 1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl(thiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65061012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).