(2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile

C14H22N4O — CID 11493140

IUPAC(2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESCC(C)C(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIInChI=1S/C14H22N4O/c1-10(2)14(3,4)17-9-13(19)18-11(7-15)5-6-12(18)8-16/h10-12,17H,5-6,9H2,1-4H3/t11-,12+
InChIKeyWBAKYEAKKMPAGK-TXEJJXNPSA-N
MW262.36 g/mol
LogP1.42
Rot. Bonds4

About (2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile

(2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile (PubChem CID 11493140) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile.

Molecular Properties

Compound Name(2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
PubChem CID11493140
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESCC(C)C(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIInChI=1S/C14H22N4O/c1-10(2)14(3,4)17-9-13(19)18-11(7-15)5-6-12(18)8-16/h10-12,17H,5-6,9H2,1-4H3/t11-,12+
InChIKeyWBAKYEAKKMPAGK-TXEJJXNPSA-N
XLogP1.42
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.42
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-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The IUPAC name of (2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile (CID 11493140) is (2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile.
What is the SMILES notation for (2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The canonical SMILES for (2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile is CC(C)C(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N.
What is the InChIKey of (2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The InChIKey is WBAKYEAKKMPAGK-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H22N4O/c1-10(2)14(3,4)17-9-13(19)18-11(7-15)5-6-12(18)8-16/h10-12,17H,5-6,9H2,1-4H3/t11-,12+.
What are the key properties of (2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
(2R,5S)-1-[2-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile has a molecular weight of 262.36 g/mol, XLogP of 1.42, 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-(2,3-dimethylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile is sourced from PubChem (CID 11493140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).