1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H21F3N2O3 — CID 63709428

IUPAC1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)NCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-11(2,3)17-6-4-9(19)18-7-5-12(8-18,10(20)21)13(14,15)16/h17H,4-8H2,1-3H3,(H,20,21)
InChIKeyYLRYZVUVLZZZJB-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.63
Rot. Bonds4

About 1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709428) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709428
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)NCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-11(2,3)17-6-4-9(19)18-7-5-12(8-18,10(20)21)13(14,15)16/h17H,4-8H2,1-3H3,(H,20,21)
InChIKeyYLRYZVUVLZZZJB-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709428) is 1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)NCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YLRYZVUVLZZZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-11(2,3)17-6-4-9(19)18-7-5-12(8-18,10(20)21)13(14,15)16/h17H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).