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

C12H19F3N2O3 — CID 122102931

IUPAC5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC[C@H](NC(=O)N1CC(C)CC(C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-3-9(12(13,14)15)16-11(20)17-5-7(2)4-8(6-17)10(18)19/h7-9H,3-6H2,1-2H3,(H,16,20)(H,18,19)/t7?,8?,9-/m0/s1
InChIKeyYRECPTMOGVPVAX-HACHORDNSA-N
MW296.29 g/mol
LogP2.08
Rot. Bonds3

About 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122102931) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122102931
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC[C@H](NC(=O)N1CC(C)CC(C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-3-9(12(13,14)15)16-11(20)17-5-7(2)4-8(6-17)10(18)19/h7-9H,3-6H2,1-2H3,(H,16,20)(H,18,19)/t7?,8?,9-/m0/s1
InChIKeyYRECPTMOGVPVAX-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

Analyze 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

5-methyl-1-[(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122102824
5-methyl-1-(1,1,1-trifluoropropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122103139
1-(hexan-3-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122518
3-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 146108336
5-methyl-1-(3-methylbutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122121872
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124026
1-[[(2R)-butan-2-yl]carbamoyl]azetidine-3-carboxylic acid
CID 167134950
1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122890
5-methyl-1-(2,2,3,3-tetrafluoropropanoyl)piperidine-3-carboxylic acid
CID 122118908
5-methyl-1-[(5-oxo-5-propan-2-yloxypentan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122123680
1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121901

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122102931) is 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid is CC[C@H](NC(=O)N1CC(C)CC(C(=O)O)C1)C(F)(F)F.
What is the InChIKey of 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is YRECPTMOGVPVAX-HACHORDNSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-9(12(13,14)15)16-11(20)17-5-7(2)4-8(6-17)10(18)19/h7-9H,3-6H2,1-2H3,(H,16,20)(H,18,19)/t7?,8?,9-/m0/s1.
What are the key properties of 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-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 5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122102931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).