4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one

C12H21N3O2 — CID 124509944

IUPAC4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)[C@H]2CCC[C@@H](N)C2)CC1=O
InChIInChI=1S/C12H21N3O2/c1-14-5-6-15(8-11(14)16)12(17)9-3-2-4-10(13)7-9/h9-10H,2-8,13H2,1H3/t9-,10+/m0/s1
InChIKeyBPEOVIVMHKXSTP-VHSXEESVSA-N
MW239.32 g/mol
LogP-0.20
Rot. Bonds1

About 4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one

4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one (PubChem CID 124509944) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one
PubChem CID124509944
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)[C@H]2CCC[C@@H](N)C2)CC1=O
InChIInChI=1S/C12H21N3O2/c1-14-5-6-15(8-11(14)16)12(17)9-3-2-4-10(13)7-9/h9-10H,2-8,13H2,1H3/t9-,10+/m0/s1
InChIKeyBPEOVIVMHKXSTP-VHSXEESVSA-N
XLogP-0.20
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R,3S)-3-aminocyclohexanecarbonyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 124696393
4-(2-aminocyclopentanecarbonyl)-1-methylpiperazin-2-one
CID 64851070
1-[4-(3-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119399092
(3-aminocyclohexyl)-(azepan-1-yl)methanone
CID 62777003
4-(4-methyl-3-oxopiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 64694555
4-(2-aminocyclohexanecarbonyl)-1-methylpiperazin-2-one
CID 64693122
4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366606
(3-aminocyclohexyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669540
(3-aminocyclohexyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55134344
[(1R,3S)-3-aminocyclohexyl]-(4-hydroxypiperidin-1-yl)methanone
CID 59401514
4-(3-aminocyclopentanecarbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 119793437
[(1S,3S)-3-aminocyclohexyl]-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone
CID 124696422

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one (CID 124509944) is 4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)[C@H]2CCC[C@@H](N)C2)CC1=O.
What is the InChIKey of 4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one?
The InChIKey is BPEOVIVMHKXSTP-VHSXEESVSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-14-5-6-15(8-11(14)16)12(17)9-3-2-4-10(13)7-9/h9-10H,2-8,13H2,1H3/t9-,10+/m0/s1.
What are the key properties of 4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one?
4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one has a molecular weight of 239.32 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-3-aminocyclohexanecarbonyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 124509944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).