methyl 4-acetamidocyclohexane-1-carboxylate

C10H17NO3 — CID 20659435

IUPACmethyl 4-acetamidocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(C)=O)CC1
InChIInChI=1S/C10H17NO3/c1-7(12)11-9-5-3-8(4-6-9)10(13)14-2/h8-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyJEGAPYDVVYODSC-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.85
Rot. Bonds2

About methyl 4-acetamidocyclohexane-1-carboxylate

methyl 4-acetamidocyclohexane-1-carboxylate (PubChem CID 20659435) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 4-acetamidocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetamidocyclohexane-1-carboxylate
PubChem CID20659435
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 4-acetamidocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(C)=O)CC1
InChIInChI=1S/C10H17NO3/c1-7(12)11-9-5-3-8(4-6-9)10(13)14-2/h8-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyJEGAPYDVVYODSC-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamidocyclohexane-1-carboxylate?
The IUPAC name of methyl 4-acetamidocyclohexane-1-carboxylate (CID 20659435) is methyl 4-acetamidocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-acetamidocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-acetamidocyclohexane-1-carboxylate is COC(=O)C1CCC(NC(C)=O)CC1.
What is the InChIKey of methyl 4-acetamidocyclohexane-1-carboxylate?
The InChIKey is JEGAPYDVVYODSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(12)11-9-5-3-8(4-6-9)10(13)14-2/h8-9H,3-6H2,1-2H3,(H,11,12).
What are the key properties of methyl 4-acetamidocyclohexane-1-carboxylate?
methyl 4-acetamidocyclohexane-1-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamidocyclohexane-1-carboxylate is sourced from PubChem (CID 20659435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).