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

C13H21F3N2O3 — CID 63709828

IUPAC1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-4-11(2,3)17-9(19)7-18-6-5-12(8-18,10(20)21)13(14,15)16/h4-8H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyLDKZLEQHCJSCEY-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.63
Rot. Bonds5

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

1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709828) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709828
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-4-11(2,3)17-9(19)7-18-6-5-12(8-18,10(20)21)13(14,15)16/h4-8H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyLDKZLEQHCJSCEY-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

1-[2-(3-methylbutylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710888
2-(4-hydroxy-4-methylazepan-1-yl)-N-(2-methylbutan-2-yl)acetamide
CID 107408042
N-(2-methylbutan-2-yl)-2-[4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 30989737
1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708729
2-(3-hydroxypyrrolidin-1-yl)-N-(2-methylbutan-2-yl)acetamide
CID 62918018
2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 79411155
1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227256
2-[3-methyl-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]azetidin-3-yl]oxyacetic acid
CID 102659222
1-(3-methylbut-3-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114473180
2-(3-hydroxypiperidin-1-yl)-N-(2-methylbutan-2-yl)acetamide
CID 60672191
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 63101713
1-[(1-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65213674

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709828) is 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(C)(C)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LDKZLEQHCJSCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-4-11(2,3)17-9(19)7-18-6-5-12(8-18,10(20)21)13(14,15)16/h4-8H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).