(3S)-9-methyl-3-(methylamino)decane-2,6,7-trione

C12H21NO3 — CID 135199892

IUPAC(3S)-9-methyl-3-(methylamino)decane-2,6,7-trione
SMILESCN[C@@H](CCC(=O)C(=O)CC(C)C)C(C)=O
InChIInChI=1S/C12H21NO3/c1-8(2)7-12(16)11(15)6-5-10(13-4)9(3)14/h8,10,13H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyCVGWCCJGXTVKCZ-JTQLQIEISA-N
MW227.30 g/mol
LogP1.13
Rot. Bonds8

About (3S)-9-methyl-3-(methylamino)decane-2,6,7-trione

(3S)-9-methyl-3-(methylamino)decane-2,6,7-trione (PubChem CID 135199892) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (3S)-9-methyl-3-(methylamino)decane-2,6,7-trione.

Molecular Properties

Compound Name(3S)-9-methyl-3-(methylamino)decane-2,6,7-trione
PubChem CID135199892
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(3S)-9-methyl-3-(methylamino)decane-2,6,7-trione
SMILESCN[C@@H](CCC(=O)C(=O)CC(C)C)C(C)=O
InChIInChI=1S/C12H21NO3/c1-8(2)7-12(16)11(15)6-5-10(13-4)9(3)14/h8,10,13H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyCVGWCCJGXTVKCZ-JTQLQIEISA-N
XLogP1.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
(5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione
CID 135189834
(3S,6E)-6-methoxyimino-3-(methylamino)octan-2-one
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(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
(5S)-1-diazo-5-(methylamino)heptane-2,6-dione
CID 90984124
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
(3R)-6-amino-6-hydroxy-3-(methylamino)hexan-2-one
CID 167006096
(3R)-5-methoxy-3-(methylamino)pentan-2-one
CID 130319211
CID 166448994
CID 166448994

Frequently Asked Questions

What is the IUPAC name of (3S)-9-methyl-3-(methylamino)decane-2,6,7-trione?
The IUPAC name of (3S)-9-methyl-3-(methylamino)decane-2,6,7-trione (CID 135199892) is (3S)-9-methyl-3-(methylamino)decane-2,6,7-trione.
What is the SMILES notation for (3S)-9-methyl-3-(methylamino)decane-2,6,7-trione?
The canonical SMILES for (3S)-9-methyl-3-(methylamino)decane-2,6,7-trione is CN[C@@H](CCC(=O)C(=O)CC(C)C)C(C)=O.
What is the InChIKey of (3S)-9-methyl-3-(methylamino)decane-2,6,7-trione?
The InChIKey is CVGWCCJGXTVKCZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)7-12(16)11(15)6-5-10(13-4)9(3)14/h8,10,13H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of (3S)-9-methyl-3-(methylamino)decane-2,6,7-trione?
(3S)-9-methyl-3-(methylamino)decane-2,6,7-trione has a molecular weight of 227.30 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-methyl-3-(methylamino)decane-2,6,7-trione is sourced from PubChem (CID 135199892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).