(2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile

C15H22N4O — CID 11522467

IUPAC(2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCCC1
InChIInChI=1S/C15H22N4O/c1-15(7-3-2-4-8-15)18-11-14(20)19-12(9-16)5-6-13(19)10-17/h12-13,18H,2-8,11H2,1H3/t12-,13+
InChIKeyJNXUTOXLAZWYBQ-BETUJISGSA-N
MW274.37 g/mol
LogP1.71
Rot. Bonds3

About (2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile

(2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile (PubChem CID 11522467) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile.

Molecular Properties

Compound Name(2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile
PubChem CID11522467
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCCC1
InChIInChI=1S/C15H22N4O/c1-15(7-3-2-4-8-15)18-11-14(20)19-12(9-16)5-6-13(19)10-17/h12-13,18H,2-8,11H2,1H3/t12-,13+
InChIKeyJNXUTOXLAZWYBQ-BETUJISGSA-N
XLogP1.71
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile?
The IUPAC name of (2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile (CID 11522467) is (2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile.
What is the SMILES notation for (2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile?
The canonical SMILES for (2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile is CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCCC1.
What is the InChIKey of (2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile?
The InChIKey is JNXUTOXLAZWYBQ-BETUJISGSA-N. The full InChI is InChI=1S/C15H22N4O/c1-15(7-3-2-4-8-15)18-11-14(20)19-12(9-16)5-6-13(19)10-17/h12-13,18H,2-8,11H2,1H3/t12-,13+.
What are the key properties of (2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile?
(2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile has a molecular weight of 274.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-[(1-methylcyclohexyl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile is sourced from PubChem (CID 11522467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).