1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H13F3N4O3 — CID 63709415

IUPAC1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CCn1ccnn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)10(9(20)21)2-5-17(7-10)8(19)1-4-18-6-3-15-16-18/h3,6H,1-2,4-5,7H2,(H,20,21)
InChIKeyRPMLHFDDKZTDDM-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.53
Rot. Bonds4

About 1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709415) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709415
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CCn1ccnn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)10(9(20)21)2-5-17(7-10)8(19)1-4-18-6-3-15-16-18/h3,6H,1-2,4-5,7H2,(H,20,21)
InChIKeyRPMLHFDDKZTDDM-UHFFFAOYSA-N
XLogP0.53
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[3-(triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323391
1-(4-hydroxypiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43417117
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710863
1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 63106204
(3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681966
1-(4-aminopiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43556263
3-amino-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 107322936
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63006196
1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 63939062
1-(4-amino-3-methylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81079606

Frequently Asked Questions

What is the IUPAC name of 1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709415) is 1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CCn1ccnn1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RPMLHFDDKZTDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c12-11(13,14)10(9(20)21)2-5-17(7-10)8(19)1-4-18-6-3-15-16-18/h3,6H,1-2,4-5,7H2,(H,20,21).
What are the key properties of 1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).