(2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile

C16H22FN3O — CID 24851754

IUPAC(2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CC(F)(C3)C2
InChIInChI=1S/C16H22FN3O/c17-15-5-11-4-12(7-15)16(6-11,10-15)19-9-14(21)20-3-1-2-13(20)8-18/h11-13,19H,1-7,9-10H2/t11?,12?,13-,15?,16?/m0/s1
InChIKeyKRVLJXJIGNGWBX-JFQZXIRVSA-N
MW291.37 g/mol
LogP1.76
Rot. Bonds3

About (2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 24851754) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is (2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID24851754
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name(2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CC(F)(C3)C2
InChIInChI=1S/C16H22FN3O/c17-15-5-11-4-12(7-15)16(6-11,10-15)19-9-14(21)20-3-1-2-13(20)8-18/h11-13,19H,1-7,9-10H2/t11?,12?,13-,15?,16?/m0/s1
InChIKeyKRVLJXJIGNGWBX-JFQZXIRVSA-N
XLogP1.76
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 24851754) is (2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CC(F)(C3)C2.
What is the InChIKey of (2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is KRVLJXJIGNGWBX-JFQZXIRVSA-N. The full InChI is InChI=1S/C16H22FN3O/c17-15-5-11-4-12(7-15)16(6-11,10-15)19-9-14(21)20-3-1-2-13(20)8-18/h11-13,19H,1-7,9-10H2/t11?,12?,13-,15?,16?/m0/s1.
What are the key properties of (2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 291.37 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 24851754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).