(2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid

C11H17F3N2O3 — CID 55009567

IUPAC(2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H17F3N2O3/c1-2-5-15(7-11(12,13)14)10(19)16-6-3-4-8(16)9(17)18/h8H,2-7H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyXACDVPZHFZCNMU-QMMMGPOBSA-N
MW282.26 g/mol
LogP1.93
Rot. Bonds4

About (2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 55009567) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is (2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID55009567
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name(2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H17F3N2O3/c1-2-5-15(7-11(12,13)14)10(19)16-6-3-4-8(16)9(17)18/h8H,2-7H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyXACDVPZHFZCNMU-QMMMGPOBSA-N
XLogP1.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[ethyl(propyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61195285
(2S)-1-[cyclopropylmethyl(propyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61443079
(2R)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55149110
(2R)-1-[[2-(dimethylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922691
1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]azepane-2-carboxylic acid
CID 64562539
1-[methyl(pentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61197967
1-[ethyl(2-methylprop-2-enyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61184167
(2S)-1-[piperidin-4-yl(propyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61407896
(2R)-1-[2-(dimethylamino)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 55226778
(2R)-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922876
1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid
CID 64564677
2-[3-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid
CID 119923258

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 55009567) is (2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid is CCCN(CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XACDVPZHFZCNMU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-2-5-15(7-11(12,13)14)10(19)16-6-3-4-8(16)9(17)18/h8H,2-7H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 55009567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).