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

C12H19F3N2O3 — CID 63708392

IUPAC1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-8(2)16-9(18)6-17-5-4-11(7-17,10(19)20)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyTVRRVCRGYVTPBY-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.24
Rot. Bonds5

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

1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708392) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708392
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-8(2)16-9(18)6-17-5-4-11(7-17,10(19)20)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyTVRRVCRGYVTPBY-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 66969683
3-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 77213245
(2S,3S)-2-methyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 122513387
2,2-dimethyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 122513389
(2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 134305228
(2S,3S)-2-methyl-1-[2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 134305229
4-[(2,4-Diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
CID 146381718
carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 159085732
Tfa-N(Pr)Aib-N(Me)Val-Asp-pyrrolidide
CID 164109619
(3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
CID 167327463
Tfa-N(Me)Iva-DL-N(Me)Val-Asp-pyrrolidide
CID 169597118
Tfa-N(Me)Iva-N(Me)Val-Asp-pyrrolidide
CID 169597119

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708392) is 1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(C)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TVRRVCRGYVTPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-8(2)16-9(18)6-17-5-4-11(7-17,10(19)20)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).