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

C13H21F3N2O3 — CID 83063031

IUPAC2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C13H21F3N2O3/c1-4-12(10(19)20)6-5-7-18(12)11(21)17(9(2)3)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyBVVFKDCMYZJIDY-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.71
Rot. Bonds4

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

2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 83063031) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID83063031
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C13H21F3N2O3/c1-4-12(10(19)20)6-5-7-18(12)11(21)17(9(2)3)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyBVVFKDCMYZJIDY-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 83063031) is 2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)N(CC(F)(F)F)C(C)C.
What is the InChIKey of 2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BVVFKDCMYZJIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-4-12(10(19)20)6-5-7-18(12)11(21)17(9(2)3)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83063031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).