(3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C13H20F3NO6 — CID 67725357

IUPAC(3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)OC[C@H]1CCCN(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19NO4.C2HF3O2/c1-2-4-10(13)16-8-9-5-3-6-12(7-9)11(14)15;3-2(4,5)1(6)7/h9H,2-8H2,1H3,(H,14,15);(H,6,7)/t9-;/m0./s1
InChIKeyNSNDKUDERREYCY-FVGYRXGTSA-N
MW343.30 g/mol
LogP2.35
Rot. Bonds4

About (3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

(3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67725357) has the molecular formula C13H20F3NO6 and a molecular weight of 343.30 g/mol. Its IUPAC name is (3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67725357
Molecular FormulaC13H20F3NO6
Molecular Weight343.30 g/mol
Exact Mass343.12
IUPAC Name(3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)OC[C@H]1CCCN(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19NO4.C2HF3O2/c1-2-4-10(13)16-8-9-5-3-6-12(7-9)11(14)15;3-2(4,5)1(6)7/h9H,2-8H2,1H3,(H,14,15);(H,6,7)/t9-;/m0./s1
InChIKeyNSNDKUDERREYCY-FVGYRXGTSA-N
XLogP2.35
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67725357) is (3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is CCCC(=O)OC[C@H]1CCCN(C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NSNDKUDERREYCY-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H19NO4.C2HF3O2/c1-2-4-10(13)16-8-9-5-3-6-12(7-9)11(14)15;3-2(4,5)1(6)7/h9H,2-8H2,1H3,(H,14,15);(H,6,7)/t9-;/m0./s1.
What are the key properties of (3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 343.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67725357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).