methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate

C12H19NO4 — CID 59471171

IUPACmethyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
SMILESCOC(=O)C(CC1CCCCC1=O)NC(C)=O
InChIInChI=1S/C12H19NO4/c1-8(14)13-10(12(16)17-2)7-9-5-3-4-6-11(9)15/h9-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyMTDPSIBZAHFHQT-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.81
Rot. Bonds4

About methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate

methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate (PubChem CID 59471171) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
PubChem CID59471171
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
SMILESCOC(=O)C(CC1CCCCC1=O)NC(C)=O
InChIInChI=1S/C12H19NO4/c1-8(14)13-10(12(16)17-2)7-9-5-3-4-6-11(9)15/h9-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyMTDPSIBZAHFHQT-UHFFFAOYSA-N
XLogP0.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate (CID 59471171) is methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate is COC(=O)C(CC1CCCCC1=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate?
The InChIKey is MTDPSIBZAHFHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(14)13-10(12(16)17-2)7-9-5-3-4-6-11(9)15/h9-10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate?
methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate has a molecular weight of 241.29 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate is sourced from PubChem (CID 59471171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).