(2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile

C17H22N4O — CID 11623550

IUPAC(2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESN#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC1C3)C2
InChIInChI=1S/C17H22N4O/c18-8-14-1-2-15(9-19)21(14)16(22)10-20-17-6-11-3-12(7-17)5-13(17)4-11/h11-15,20H,1-7,10H2/t11?,12?,13?,14-,15+,17?
InChIKeyAUTFAIZVENWKKX-PIYFJZFMSA-N
MW298.39 g/mol
LogP1.56
Rot. Bonds3

About (2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile

(2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile (PubChem CID 11623550) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
PubChem CID11623550
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESN#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC1C3)C2
InChIInChI=1S/C17H22N4O/c18-8-14-1-2-15(9-19)21(14)16(22)10-20-17-6-11-3-12(7-17)5-13(17)4-11/h11-15,20H,1-7,10H2/t11?,12?,13?,14-,15+,17?
InChIKeyAUTFAIZVENWKKX-PIYFJZFMSA-N
XLogP1.56
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(Bicyclo[2.2.1]hept-2-ylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 44327072
(2S,5R)-1-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile
CID 44411700
(2S)-1-[2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 145983352
(2S)-1-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 145984247
(2s)-1-[n-(2-Fluorohexahydro-2,5-methanopentalen-3a(1h)-yl) glycyl]pyrrolidine-2-carbonitrile
CID 24851754
1-[2-[[(1S)-1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 67017811
(2S)-1-[2-[(3-fluoro-1-tricyclo[5.3.0.03,9]decanyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 68382614
(2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118035092
(4S)-1-[2-[[(3aR,6aS)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118043579
1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 123278035
(2S,4S)-1-[2-[[(3aR,6aS)-5-(aminomethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 126576787
(2S)-1-[2-[(9-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 141317209

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The IUPAC name of (2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile (CID 11623550) is (2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The canonical SMILES for (2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile is N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC1C3)C2.
What is the InChIKey of (2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The InChIKey is AUTFAIZVENWKKX-PIYFJZFMSA-N. The full InChI is InChI=1S/C17H22N4O/c18-8-14-1-2-15(9-19)21(14)16(22)10-20-17-6-11-3-12(7-17)5-13(17)4-11/h11-15,20H,1-7,10H2/t11?,12?,13?,14-,15+,17?.
What are the key properties of (2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
(2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile has a molecular weight of 298.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2,5-dicarbonitrile is sourced from PubChem (CID 11623550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).