(3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C11H16F3NO6 — CID 67630076

IUPAC(3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC[C@@H]1CCCN(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H15NO4.C2HF3O2/c1-7(11)14-6-8-3-2-4-10(5-8)9(12)13;3-2(4,5)1(6)7/h8H,2-6H2,1H3,(H,12,13);(H,6,7)/t8-;/m1./s1
InChIKeyFAVVFOJEMUAHIC-DDWIOCJRSA-N
MW315.24 g/mol
LogP1.57
Rot. Bonds2

About (3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

(3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67630076) has the molecular formula C11H16F3NO6 and a molecular weight of 315.24 g/mol. Its IUPAC name is (3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67630076
Molecular FormulaC11H16F3NO6
Molecular Weight315.24 g/mol
Exact Mass315.09
IUPAC Name(3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC[C@@H]1CCCN(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H15NO4.C2HF3O2/c1-7(11)14-6-8-3-2-4-10(5-8)9(12)13;3-2(4,5)1(6)7/h8H,2-6H2,1H3,(H,12,13);(H,6,7)/t8-;/m1./s1
InChIKeyFAVVFOJEMUAHIC-DDWIOCJRSA-N
XLogP1.57
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3,3-difluoro-5-(hydroxymethyl)piperidine-1-carboxylate
CID 54772387
Tert-butyl 4,4-difluoro-3-(hydroxymethyl)piperidine-1-carboxylate
CID 67373330
1-Tert-butyl 3-ethyl 4,4-difluoropiperidine-1,3-dicarboxylate
CID 49761284
3-Methoxycarbonyl-5-(trifluoromethyl)piperidine-1-carboxylic acid
CID 67034563
(3S)-3-(butanoyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67725357
(S)-3-isobutyroxymethyl-1-piperidinecarboxylic acid trifluoroacetic acid salt
CID 67725751
2-Methylpropyl 4,4-difluoro-3-(hydroxymethyl)piperidine-1-carboxylate
CID 68290169
4-(2-Ethoxy-2-oxoethyl)-3-fluoropiperidine-1-carboxylic acid
CID 69672239
4-(2-Ethoxy-2-oxoethyl)-3,3-difluoropiperidine-1-carboxylic acid
CID 69672358
1-Tert-butyl 3-ethyl 5,5-difluoropiperidine-1,3-dicarboxylate
CID 71742824
(2,2,2-trifluoroacetyl) (3R)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 88325203
(2,2,2-trifluoroacetyl) (3S)-3-(butoxymethyl)piperidine-1-carboxylate
CID 88385654

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67630076) is (3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)OC[C@@H]1CCCN(C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FAVVFOJEMUAHIC-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H15NO4.C2HF3O2/c1-7(11)14-6-8-3-2-4-10(5-8)9(12)13;3-2(4,5)1(6)7/h8H,2-6H2,1H3,(H,12,13);(H,6,7)/t8-;/m1./s1.
What are the key properties of (3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
(3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 315.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(acetyloxymethyl)piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67630076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).