1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H21F3N2O3 — CID 63710888

IUPAC1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CCNC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-9(2)3-5-17-10(19)7-18-6-4-12(8-18,11(20)21)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyYYOSJXJBGOLYHY-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.49
Rot. Bonds6

About 1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710888) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710888
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CCNC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-9(2)3-5-17-10(19)7-18-6-4-12(8-18,11(20)21)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyYYOSJXJBGOLYHY-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709828
1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708394
2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708729
1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984579
1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227256
2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632161
1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114473180
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 103728551
1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709098
1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710168
1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708384

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710888) is 1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)CCNC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YYOSJXJBGOLYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-9(2)3-5-17-10(19)7-18-6-4-12(8-18,11(20)21)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).