3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid

C13H21F3N2O3 — CID 63147255

IUPAC3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)N(CC(F)(F)F)C(C)C)C1
InChIInChI=1S/C13H21F3N2O3/c1-4-12(10(19)20)5-6-17(7-12)11(21)18(9(2)3)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyPTPBDRFZRKILLE-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.57
Rot. Bonds4

About 3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63147255) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63147255
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)N(CC(F)(F)F)C(C)C)C1
InChIInChI=1S/C13H21F3N2O3/c1-4-12(10(19)20)5-6-17(7-12)11(21)18(9(2)3)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyPTPBDRFZRKILLE-UHFFFAOYSA-N
XLogP2.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55150644
1-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55150826
3-Ethyl-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55164224
1-(2-Ethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226695
1-[Ethyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226883
1-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030908
1-[Propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031081
1-[Methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031737
4-Methyl-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid
CID 63124347
1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124613
1-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124624
4-Methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid
CID 63124625

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 63147255) is 3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)N(CC(F)(F)F)C(C)C)C1.
What is the InChIKey of 3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PTPBDRFZRKILLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-4-12(10(19)20)5-6-17(7-12)11(21)18(9(2)3)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).