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

C14H22N4O2 — CID 11448828

IUPAC(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIInChI=1S/C14H22N4O2/c1-3-17(2)13(19)10-7-12(16-9-10)14(20)18-6-4-5-11(18)8-15/h10-12,16H,3-7,9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyHUYOEFVNKFTLQH-SRVKXCTJSA-N
MW278.36 g/mol
LogP-0.04
Rot. Bonds3

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

(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide (PubChem CID 11448828) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide
PubChem CID11448828
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIInChI=1S/C14H22N4O2/c1-3-17(2)13(19)10-7-12(16-9-10)14(20)18-6-4-5-11(18)8-15/h10-12,16H,3-7,9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyHUYOEFVNKFTLQH-SRVKXCTJSA-N
XLogP-0.04
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-0.04
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-ethyl-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide (CID 11448828) is (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide is CCN(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-ethyl-N-methylpyrrolidine-3-carboxamide?
The InChIKey is HUYOEFVNKFTLQH-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-17(2)13(19)10-7-12(16-9-10)14(20)18-6-4-5-11(18)8-15/h10-12,16H,3-7,9H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of (3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide?
(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-N-ethyl-N-methylpyrrolidine-3-carboxamide has a molecular weight of 278.36 g/mol, XLogP of -0.04, 3 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-ethyl-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 11448828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).