(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C15H22F3N3O3 — CID 20806670

IUPAC(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O.C2HF3O2/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10;3-2(4,5)1(6)7/h10-12H,1-8,15H2;(H,6,7)/t11-,12-;/m0./s1
InChIKeyAWSRXOQZFLQPEM-FXMYHANSSA-N
MW349.35 g/mol
LogP2.04
Rot. Bonds2

About (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 20806670) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID20806670
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O.C2HF3O2/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10;3-2(4,5)1(6)7/h10-12H,1-8,15H2;(H,6,7)/t11-,12-;/m0./s1
InChIKeyAWSRXOQZFLQPEM-FXMYHANSSA-N
XLogP2.04
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 20806670) is (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is AWSRXOQZFLQPEM-FXMYHANSSA-N. The full InChI is InChI=1S/C13H21N3O.C2HF3O2/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10;3-2(4,5)1(6)7/h10-12H,1-8,15H2;(H,6,7)/t11-,12-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 349.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20806670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).