(3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C15H19F3N2O2 — CID 70722101

IUPAC(3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19F3N2O2/c1-2-3-11-8-20(9-12(11)14(21)22)7-10-4-5-13(19-6-10)15(16,17)18/h4-6,11-12H,2-3,7-9H2,1H3,(H,21,22)/t11-,12-/m1/s1
InChIKeyIDHKBNFCYTWOGD-VXGBXAGGSA-N
MW316.32 g/mol
LogP3.03
Rot. Bonds5

About (3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70722101) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is (3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID70722101
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name(3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19F3N2O2/c1-2-3-11-8-20(9-12(11)14(21)22)7-10-4-5-13(19-6-10)15(16,17)18/h4-6,11-12H,2-3,7-9H2,1H3,(H,21,22)/t11-,12-/m1/s1
InChIKeyIDHKBNFCYTWOGD-VXGBXAGGSA-N
XLogP3.03
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 70722101) is (3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IDHKBNFCYTWOGD-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-2-3-11-8-20(9-12(11)14(21)22)7-10-4-5-13(19-6-10)15(16,17)18/h4-6,11-12H,2-3,7-9H2,1H3,(H,21,22)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-propyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70722101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).