1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C13H22F3NO5 — CID 172809905

IUPAC1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOCC(C)(C)CN1CCCC1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21NO3.C2HF3O2/c1-11(2,8-15-3)7-12-6-4-5-9(12)10(13)14;3-2(4,5)1(6)7/h9H,4-8H2,1-3H3,(H,13,14);(H,6,7)
InChIKeySAKNIEJLFJISCZ-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.84
Rot. Bonds5

About 1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 172809905) has the molecular formula C13H22F3NO5 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID172809905
Molecular FormulaC13H22F3NO5
Molecular Weight329.32 g/mol
Exact Mass329.15
IUPAC Name1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOCC(C)(C)CN1CCCC1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21NO3.C2HF3O2/c1-11(2,8-15-3)7-12-6-4-5-9(12)10(13)14;3-2(4,5)1(6)7/h9H,4-8H2,1-3H3,(H,13,14);(H,6,7)
InChIKeySAKNIEJLFJISCZ-UHFFFAOYSA-N
XLogP1.84
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 172809905) is 1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is COCC(C)(C)CN1CCCC1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SAKNIEJLFJISCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C2HF3O2/c1-11(2,8-15-3)7-12-6-4-5-9(12)10(13)14;3-2(4,5)1(6)7/h9H,4-8H2,1-3H3,(H,13,14);(H,6,7).
What are the key properties of 1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 329.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172809905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).