1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid

C14H22F3N3O3 — CID 71283933

IUPAC1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@@H](N)C(=O)N1CCC(C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N3O.C2HF3O2/c1-9(2)7-11(14)12(16)15-5-3-10(8-13)4-6-15;3-2(4,5)1(6)7/h9-11H,3-7,14H2,1-2H3;(H,6,7)/t11-;/m1./s1
InChIKeyAPAWIICXDUZKLB-RFVHGSKJSA-N
MW337.34 g/mol
LogP1.76
Rot. Bonds3

About 1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid

1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 71283933) has the molecular formula C14H22F3N3O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID71283933
Molecular FormulaC14H22F3N3O3
Molecular Weight337.34 g/mol
Exact Mass337.16
IUPAC Name1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@@H](N)C(=O)N1CCC(C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N3O.C2HF3O2/c1-9(2)7-11(14)12(16)15-5-3-10(8-13)4-6-15;3-2(4,5)1(6)7/h9-11H,3-7,14H2,1-2H3;(H,6,7)/t11-;/m1./s1
InChIKeyAPAWIICXDUZKLB-RFVHGSKJSA-N
XLogP1.76
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 71283933) is 1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)C[C@@H](N)C(=O)N1CCC(C#N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is APAWIICXDUZKLB-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H21N3O.C2HF3O2/c1-9(2)7-11(14)12(16)15-5-3-10(8-13)4-6-15;3-2(4,5)1(6)7/h9-11H,3-7,14H2,1-2H3;(H,6,7)/t11-;/m1./s1.
What are the key properties of 1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 337.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-4-methylpentanoyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71283933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).