1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H21F3N2O3 — CID 63709815

IUPAC1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCNC(=O)C(C)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-3-4-6-17-10(19)9(2)18-7-5-12(8-18,11(20)21)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyWHTRBTNIDKXYBD-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.63
Rot. Bonds6

About 1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709815) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709815
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCNC(=O)C(C)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-3-4-6-17-10(19)9(2)18-7-5-12(8-18,11(20)21)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyWHTRBTNIDKXYBD-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709815) is 1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCCNC(=O)C(C)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WHTRBTNIDKXYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-4-6-17-10(19)9(2)18-7-5-12(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-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).