(4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

C13H22N4O2 — CID 86775190

IUPAC(4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CN)[C@@H]1c1cnn(C)c1C
InChIInChI=1S/C13H22N4O2/c1-9-11(8-15-16(9)2)13-10(7-14)6-12(18)17(13)4-5-19-3/h8,10,13H,4-7,14H2,1-3H3/t10-,13+/m0/s1
InChIKeyZAXUZJHMOPQEPZ-GXFFZTMASA-N
MW266.34 g/mol
LogP0.22
Rot. Bonds5

About (4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

(4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 86775190) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID86775190
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name(4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CN)[C@@H]1c1cnn(C)c1C
InChIInChI=1S/C13H22N4O2/c1-9-11(8-15-16(9)2)13-10(7-14)6-12(18)17(13)4-5-19-3/h8,10,13H,4-7,14H2,1-3H3/t10-,13+/m0/s1
InChIKeyZAXUZJHMOPQEPZ-GXFFZTMASA-N
XLogP0.22
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one (CID 86775190) is (4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1C(=O)C[C@@H](CN)[C@@H]1c1cnn(C)c1C.
What is the InChIKey of (4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is ZAXUZJHMOPQEPZ-GXFFZTMASA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9-11(8-15-16(9)2)13-10(7-14)6-12(18)17(13)4-5-19-3/h8,10,13H,4-7,14H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of (4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
(4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 266.34 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 86775190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).