(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid

C12H14F3N3O3 — CID 141419456

IUPAC(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid
SMILESC[C@H]1[C@H](Oc2ncc(C(F)(F)F)cn2)CCCN1C(=O)O
InChIInChI=1S/C12H14F3N3O3/c1-7-9(3-2-4-18(7)11(19)20)21-10-16-5-8(6-17-10)12(13,14)15/h5-7,9H,2-4H2,1H3,(H,19,20)/t7-,9+/m0/s1
InChIKeyAMZJSIGBJSHJRO-IONNQARKSA-N
MW305.26 g/mol
LogP2.41
Rot. Bonds2

About (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid

(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid (PubChem CID 141419456) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid
PubChem CID141419456
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid
SMILESC[C@H]1[C@H](Oc2ncc(C(F)(F)F)cn2)CCCN1C(=O)O
InChIInChI=1S/C12H14F3N3O3/c1-7-9(3-2-4-18(7)11(19)20)21-10-16-5-8(6-17-10)12(13,14)15/h5-7,9H,2-4H2,1H3,(H,19,20)/t7-,9+/m0/s1
InChIKeyAMZJSIGBJSHJRO-IONNQARKSA-N
XLogP2.41
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-Methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742795
Ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 19023482
t-Butyl 4-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}piperidine-1-carboxylate
CID 67529408
2-Ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 70353155
(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde
CID 90404710
2-(((2S,3R)-2-methylpiperidin-3-yl)oxy)-5-(trifluoromethyl)pyrimidine
CID 90405511
Tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 90405752
(2S,3R)-tert-butyl 2-methyl-3-((5-(trifluoromethyl)pyrimidin-2-yl)oxy)piperidine-1-carboxylate
CID 90405754
4-(5-Fluoropyrimidin-2-yl)oxypiperidine-1-carboxylic acid
CID 91443572
1-[2-Methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid
CID 118917831
tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate
CID 118928476
(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carbaldehyde
CID 134495388

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid (CID 141419456) is (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid is C[C@H]1[C@H](Oc2ncc(C(F)(F)F)cn2)CCCN1C(=O)O.
What is the InChIKey of (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is AMZJSIGBJSHJRO-IONNQARKSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-7-9(3-2-4-18(7)11(19)20)21-10-16-5-8(6-17-10)12(13,14)15/h5-7,9H,2-4H2,1H3,(H,19,20)/t7-,9+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid?
(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 141419456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).