[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate

C14H25NO3 — CID 25196074

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate
SMILESCCNC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H25NO3/c1-5-15-13(16)14(17)18-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16)/t10-,11+,12-/m1/s1
InChIKeyVTSKTHILUKZQTB-GRYCIOLGSA-N
MW255.36 g/mol
LogP2.13
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate (PubChem CID 25196074) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate
PubChem CID25196074
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate
SMILESCCNC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H25NO3/c1-5-15-13(16)14(17)18-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16)/t10-,11+,12-/m1/s1
InChIKeyVTSKTHILUKZQTB-GRYCIOLGSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate (CID 25196074) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate is CCNC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate?
The InChIKey is VTSKTHILUKZQTB-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-15-13(16)14(17)18-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16)/t10-,11+,12-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate has a molecular weight of 255.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(ethylamino)-2-oxoacetate is sourced from PubChem (CID 25196074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).