1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid

C9H14F3NO3 — CID 46863476

IUPAC1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO.C2HF3O2/c1-2-7(9)6-4-3-5-8-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyGLPMUPRFQGOOOS-RGMNGODLSA-N
MW241.21 g/mol
LogP1.35
Rot. Bonds2

About 1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid

1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 46863476) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID46863476
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO.C2HF3O2/c1-2-7(9)6-4-3-5-8-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyGLPMUPRFQGOOOS-RGMNGODLSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
1-pyrrolidin-2-ylbutan-1-one
CID 54066710
2-amino-2-[(2R)-pyrrolidine-2-carbonyl]butanoic acid
CID 67691617
2-[ethyl(pyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
CID 62819730
pyrrolidin-2-ylmethanol;2,2,2-trifluoroacetic acid
CID 159288961
2-amino-2-(aminomethyl)-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 68516841
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 21080202
1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one
CID 90355847
(2R)-N,N-diethylpyrrolidine-2-carboxamide
CID 952316
2-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]butanoic acid
CID 104901372
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
pyrrolidine-2-carboxylic acid
CID 614

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 46863476) is 1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is GLPMUPRFQGOOOS-RGMNGODLSA-N. The full InChI is InChI=1S/C7H13NO.C2HF3O2/c1-2-7(9)6-4-3-5-8-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7)/t6-;/m0./s1.
What are the key properties of 1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 241.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46863476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).