ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate

C13H23NO3 — CID 62401052

IUPACethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)C(C)C)CC1
InChIInChI=1S/C13H23NO3/c1-4-17-13(16)10-5-7-11(8-6-10)14-12(15)9(2)3/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyXGFBVLUEUCWRTL-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.88
Rot. Bonds4

About ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate

ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate (PubChem CID 62401052) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
PubChem CID62401052
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)C(C)C)CC1
InChIInChI=1S/C13H23NO3/c1-4-17-13(16)10-5-7-11(8-6-10)14-12(15)9(2)3/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyXGFBVLUEUCWRTL-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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Related Compounds

ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate
CID 107904147
ethyl 4-[2-(methylamino)propanoylamino]cyclohexane-1-carboxylate
CID 62638586
ethyl 4-[(2-amino-3-methylbutanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297446
ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
CID 65229579
ethyl 4-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738207
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432
ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738203
3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid
CID 62230215
ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
CID 60933173
2-methyl-N-[4-(2-methylpropanoylamino)cyclohexyl]propanamide
CID 5083762
ethyl 4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxylate
CID 62401631
ethyl 4-[(4-aminocyclohexanecarbonyl)amino]cyclohexane-1-carboxylate
CID 60945042

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate (CID 62401052) is ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)C(C)C)CC1.
What is the InChIKey of ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate?
The InChIKey is XGFBVLUEUCWRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-17-13(16)10-5-7-11(8-6-10)14-12(15)9(2)3/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate?
ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate 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 ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 62401052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).