(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C16H23F3N4O3 — CID 25233286

IUPAC(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.C2HF3O2/c15-8-12-2-1-5-18(12)14(19)13(16)9-6-10-3-4-11(7-9)17-10;3-2(4,5)1(6)7/h9-13,17H,1-7,16H2;(H,6,7)/t9?,10?,11?,12-,13-;/m0./s1
InChIKeyDJVCHEWURWMJJV-RQQPQCMISA-N
MW376.38 g/mol
LogP0.99
Rot. Bonds2

About (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 25233286) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25233286
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.C2HF3O2/c15-8-12-2-1-5-18(12)14(19)13(16)9-6-10-3-4-11(7-9)17-10;3-2(4,5)1(6)7/h9-13,17H,1-7,16H2;(H,6,7)/t9?,10?,11?,12-,13-;/m0./s1
InChIKeyDJVCHEWURWMJJV-RQQPQCMISA-N
XLogP0.99
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 25233286) is (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is DJVCHEWURWMJJV-RQQPQCMISA-N. The full InChI is InChI=1S/C14H22N4O.C2HF3O2/c15-8-12-2-1-5-18(12)14(19)13(16)9-6-10-3-4-11(7-9)17-10;3-2(4,5)1(6)7/h9-13,17H,1-7,16H2;(H,6,7)/t9?,10?,11?,12-,13-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 376.38 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25233286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).