(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide

C13H20N4O2 — CID 11288538

IUPAC(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIInChI=1S/C13H20N4O2/c1-16(2)12(18)9-6-11(15-8-9)13(19)17-5-3-4-10(17)7-14/h9-11,15H,3-6,8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyPIFUTIDFOAPUKO-DCAQKATOSA-N
MW264.33 g/mol
LogP-0.43
Rot. Bonds2

About (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide

(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide (PubChem CID 11288538) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide
PubChem CID11288538
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIInChI=1S/C13H20N4O2/c1-16(2)12(18)9-6-11(15-8-9)13(19)17-5-3-4-10(17)7-14/h9-11,15H,3-6,8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyPIFUTIDFOAPUKO-DCAQKATOSA-N
XLogP-0.43
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide (CID 11288538) is (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide is CN(C)C(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1.
What is the InChIKey of (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The InChIKey is PIFUTIDFOAPUKO-DCAQKATOSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-16(2)12(18)9-6-11(15-8-9)13(19)17-5-3-4-10(17)7-14/h9-11,15H,3-6,8H2,1-2H3/t9-,10-,11-/m0/s1.
What are the key properties of (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide?
(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide has a molecular weight of 264.33 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N,N-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 11288538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).