(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate

C13H23NO3 — CID 25196073

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
SMILESCNC(=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C13H23NO3/c1-8(2)10-6-5-9(3)7-11(10)17-13(16)12(15)14-4/h8-11H,5-7H2,1-4H3,(H,14,15)
InChIKeyPTRNVMFLWNSICD-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.74
Rot. Bonds2

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate (PubChem CID 25196073) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
PubChem CID25196073
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
SMILESCNC(=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C13H23NO3/c1-8(2)10-6-5-9(3)7-11(10)17-13(16)12(15)14-4/h8-11H,5-7H2,1-4H3,(H,14,15)
InChIKeyPTRNVMFLWNSICD-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(ethylamino)-2-oxoacetate
CID 25196076
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
CID 135442240
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate (CID 25196073) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate is CNC(=O)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate?
The InChIKey is PTRNVMFLWNSICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-8(2)10-6-5-9(3)7-11(10)17-13(16)12(15)14-4/h8-11H,5-7H2,1-4H3,(H,14,15).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate has a molecular weight of 241.33 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate is sourced from PubChem (CID 25196073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).