(2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile

C16H26N4O — CID 11529948

IUPAC(2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESCC(C)(C)CC(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIInChI=1S/C16H26N4O/c1-15(2,3)11-16(4,5)19-10-14(21)20-12(8-17)6-7-13(20)9-18/h12-13,19H,6-7,10-11H2,1-5H3/t12-,13+
InChIKeyLPQSWHHTZHIQBV-BETUJISGSA-N
MW290.41 g/mol
LogP2.20
Rot. Bonds4

About (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile

(2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile (PubChem CID 11529948) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile.

Molecular Properties

Compound Name(2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
PubChem CID11529948
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESCC(C)(C)CC(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIInChI=1S/C16H26N4O/c1-15(2,3)11-16(4,5)19-10-14(21)20-12(8-17)6-7-13(20)9-18/h12-13,19H,6-7,10-11H2,1-5H3/t12-,13+
InChIKeyLPQSWHHTZHIQBV-BETUJISGSA-N
XLogP2.20
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The IUPAC name of (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile (CID 11529948) is (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile.
What is the SMILES notation for (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The canonical SMILES for (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile is CC(C)(C)CC(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N.
What is the InChIKey of (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The InChIKey is LPQSWHHTZHIQBV-BETUJISGSA-N. The full InChI is InChI=1S/C16H26N4O/c1-15(2,3)11-16(4,5)19-10-14(21)20-12(8-17)6-7-13(20)9-18/h12-13,19H,6-7,10-11H2,1-5H3/t12-,13+.
What are the key properties of (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
(2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile has a molecular weight of 290.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile is sourced from PubChem (CID 11529948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).