methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate

C13H23NO3 — CID 551725

IUPACmethyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1CCCCC1)C(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)11(13(16)17-3)14-12(15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyFZXIABINQUKKEC-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate

methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate (PubChem CID 551725) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate
PubChem CID551725
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1CCCCC1)C(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)11(13(16)17-3)14-12(15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyFZXIABINQUKKEC-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate (CID 551725) is methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate is COC(=O)C(NC(=O)C1CCCCC1)C(C)C.
What is the InChIKey of methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate?
The InChIKey is FZXIABINQUKKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)11(13(16)17-3)14-12(15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate?
methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate has a molecular weight of 241.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexanecarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 551725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).