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

C14H24N4O2 — CID 91662775

IUPAC(4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CN)[C@@H]1c1cnn(C(C)C)c1
InChIInChI=1S/C14H24N4O2/c1-10(2)18-9-12(8-16-18)14-11(7-15)6-13(19)17(14)4-5-20-3/h8-11,14H,4-7,15H2,1-3H3/t11-,14+/m0/s1
InChIKeyZBRLFBDVERYRQO-SMDDNHRTSA-N
MW280.37 g/mol
LogP0.96
Rot. Bonds6

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

(4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 91662775) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID91662775
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name(4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CN)[C@@H]1c1cnn(C(C)C)c1
InChIInChI=1S/C14H24N4O2/c1-10(2)18-9-12(8-16-18)14-11(7-15)6-13(19)17(14)4-5-20-3/h8-11,14H,4-7,15H2,1-3H3/t11-,14+/m0/s1
InChIKeyZBRLFBDVERYRQO-SMDDNHRTSA-N
XLogP0.96
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.96
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)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one (CID 91662775) is (4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one is COCCN1C(=O)C[C@@H](CN)[C@@H]1c1cnn(C(C)C)c1.
What is the InChIKey of (4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is ZBRLFBDVERYRQO-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-10(2)18-9-12(8-16-18)14-11(7-15)6-13(19)17(14)4-5-20-3/h8-11,14H,4-7,15H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of (4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 280.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 91662775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).