1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile

C10H18N4O — CID 58719540

IUPAC1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile
SMILESCNCC(NC)C(=O)N1CCCC1C#N
InChIInChI=1S/C10H18N4O/c1-12-7-9(13-2)10(15)14-5-3-4-8(14)6-11/h8-9,12-13H,3-5,7H2,1-2H3
InChIKeyWSTSSEKYVBAKCY-UHFFFAOYSA-N
MW210.28 g/mol
LogP-0.69
Rot. Bonds4

About 1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile

1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58719540) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile
PubChem CID58719540
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile
SMILESCNCC(NC)C(=O)N1CCCC1C#N
InChIInChI=1S/C10H18N4O/c1-12-7-9(13-2)10(15)14-5-3-4-8(14)6-11/h8-9,12-13H,3-5,7H2,1-2H3
InChIKeyWSTSSEKYVBAKCY-UHFFFAOYSA-N
XLogP-0.69
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile (CID 58719540) is 1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile is CNCC(NC)C(=O)N1CCCC1C#N.
What is the InChIKey of 1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is WSTSSEKYVBAKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O/c1-12-7-9(13-2)10(15)14-5-3-4-8(14)6-11/h8-9,12-13H,3-5,7H2,1-2H3.
What are the key properties of 1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile?
1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 210.28 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58719540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).