(3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H15F3N2O3 — CID 129379117

IUPAC(3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC[C@](C(=O)O)(C(F)(F)F)C2)n1C
InChIInChI=1S/C13H15F3N2O3/c1-8-3-4-9(17(8)2)10(19)18-6-5-12(7-18,11(20)21)13(14,15)16/h3-4H,5-7H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyKPCWRWRVAHUJJB-LBPRGKRZSA-N
MW304.27 g/mol
LogP1.81
Rot. Bonds2

About (3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 129379117) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is (3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID129379117
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name(3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC[C@](C(=O)O)(C(F)(F)F)C2)n1C
InChIInChI=1S/C13H15F3N2O3/c1-8-3-4-9(17(8)2)10(19)18-6-5-12(7-18,11(20)21)13(14,15)16/h3-4H,5-7H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyKPCWRWRVAHUJJB-LBPRGKRZSA-N
XLogP1.81
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 129379117) is (3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2CC[C@](C(=O)O)(C(F)(F)F)C2)n1C.
What is the InChIKey of (3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KPCWRWRVAHUJJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8-3-4-9(17(8)2)10(19)18-6-5-12(7-18,11(20)21)13(14,15)16/h3-4H,5-7H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129379117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).