3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid

C12H19F3N2O3 — CID 146108336

IUPAC3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid
SMILESCC[C@H](NC(=O)N1CCC(C(=O)O)C(C)C1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-3-9(12(13,14)15)16-11(20)17-5-4-8(10(18)19)7(2)6-17/h7-9H,3-6H2,1-2H3,(H,16,20)(H,18,19)/t7?,8?,9-/m0/s1
InChIKeyGLKBUIXASWFBKA-HACHORDNSA-N
MW296.29 g/mol
LogP2.08
Rot. Bonds3

About 3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid

3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 146108336) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID146108336
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid
SMILESCC[C@H](NC(=O)N1CCC(C(=O)O)C(C)C1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-3-9(12(13,14)15)16-11(20)17-5-4-8(10(18)19)7(2)6-17/h7-9H,3-6H2,1-2H3,(H,16,20)(H,18,19)/t7?,8?,9-/m0/s1
InChIKeyGLKBUIXASWFBKA-HACHORDNSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122102931
1-(1-ethoxypropan-2-ylcarbamoyl)-3-methylpiperidine-4-carboxylic acid
CID 114278573
3-methyl-1-(methylcarbamoyl)piperidine-4-carboxylic acid
CID 130516067
1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-4-carboxylic acid
CID 114278516
3-methyl-1-[[2-(methylamino)-2-oxoethyl]carbamoyl]piperidine-4-carboxylic acid
CID 114278565
1-butanoyl-3-methylpiperidine-4-carboxylic acid
CID 20606403
4-methyl-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63720250
1-[(2R)-2-aminopentanoyl]-3-methylpiperidine-4-carboxylic acid
CID 114278530
5-methyl-1-[(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122102824
(3R,4R)-3-hydroxy-4-(triazol-1-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrolidine-1-carboxamide
CID 167966127
3-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 114278574
1-[(2-methyl-2-phenylpentan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122003412

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid (CID 146108336) is 3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid is CC[C@H](NC(=O)N1CCC(C(=O)O)C(C)C1)C(F)(F)F.
What is the InChIKey of 3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is GLKBUIXASWFBKA-HACHORDNSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-9(12(13,14)15)16-11(20)17-5-4-8(10(18)19)7(2)6-17/h7-9H,3-6H2,1-2H3,(H,16,20)(H,18,19)/t7?,8?,9-/m0/s1.
What are the key properties of 3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid?
3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146108336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).