1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H15F3N2O3 — CID 106222934

IUPAC1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC#CCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O3/c1-2-3-4-6-16-10(20)17-7-5-11(8-17,9(18)19)12(13,14)15/h1H,3-8H2,(H,16,20)(H,18,19)
InChIKeyJTGZZAFBUBOPFU-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.45
Rot. Bonds4

About 1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 106222934) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID106222934
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC#CCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O3/c1-2-3-4-6-16-10(20)17-7-5-11(8-17,9(18)19)12(13,14)15/h1H,3-8H2,(H,16,20)(H,18,19)
InChIKeyJTGZZAFBUBOPFU-UHFFFAOYSA-N
XLogP1.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(Prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226874
1-[Ethyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226883
1-(2-Aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227070
4-Methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55231298
1-(2,2,2-Trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032073
3-Methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145965
3-Ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145966
3-Methyl-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63149585
3-Methyl-1-(3,3,3-trifluoropropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63227593
3-Ethyl-1-(3,3,3-trifluoropropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63227594
1-(3,3,3-Trifluoropropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63227780
1-[(2,2-Dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708197

Frequently Asked Questions

What is the IUPAC name of 1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 106222934) is 1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C#CCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JTGZZAFBUBOPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-2-3-4-6-16-10(20)17-7-5-11(8-17,9(18)19)12(13,14)15/h1H,3-8H2,(H,16,20)(H,18,19).
What are the key properties of 1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pent-4-ynylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106222934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).