3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one

C13H21N3O2 — CID 164637001

IUPAC3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NC[C@]2(O)CCCC2(C)C)c1=O
InChIInChI=1S/C13H21N3O2/c1-12(2)5-4-6-13(12,18)9-15-10-11(17)16(3)8-7-14-10/h7-8,18H,4-6,9H2,1-3H3,(H,14,15)/t13-/m1/s1
InChIKeyJGVPVSZZCUYQFZ-CYBMUJFWSA-N
MW251.33 g/mol
LogP1.13
Rot. Bonds3

About 3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one

3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one (PubChem CID 164637001) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one
PubChem CID164637001
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NC[C@]2(O)CCCC2(C)C)c1=O
InChIInChI=1S/C13H21N3O2/c1-12(2)5-4-6-13(12,18)9-15-10-11(17)16(3)8-7-14-10/h7-8,18H,4-6,9H2,1-3H3,(H,14,15)/t13-/m1/s1
InChIKeyJGVPVSZZCUYQFZ-CYBMUJFWSA-N
XLogP1.13
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one (CID 164637001) is 3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one is Cn1ccnc(NC[C@]2(O)CCCC2(C)C)c1=O.
What is the InChIKey of 3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one?
The InChIKey is JGVPVSZZCUYQFZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-12(2)5-4-6-13(12,18)9-15-10-11(17)16(3)8-7-14-10/h7-8,18H,4-6,9H2,1-3H3,(H,14,15)/t13-/m1/s1.
What are the key properties of 3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one?
3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one has a molecular weight of 251.33 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-hydroxy-2,2-dimethylcyclopentyl]methylamino]-1-methylpyrazin-2-one is sourced from PubChem (CID 164637001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).