ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate

C13H22N2O4 — CID 60728078

IUPACethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC1CCC(C(N)=O)CC1
InChIInChI=1S/C13H22N2O4/c1-2-19-12(17)8-7-11(16)15-10-5-3-9(4-6-10)13(14)18/h9-10H,2-8H2,1H3,(H2,14,18)(H,15,16)
InChIKeyBTAZRLKLKUNIFZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.49
Rot. Bonds6

About ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate

ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate (PubChem CID 60728078) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate
PubChem CID60728078
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC1CCC(C(N)=O)CC1
InChIInChI=1S/C13H22N2O4/c1-2-19-12(17)8-7-11(16)15-10-5-3-9(4-6-10)13(14)18/h9-10H,2-8H2,1H3,(H2,14,18)(H,15,16)
InChIKeyBTAZRLKLKUNIFZ-UHFFFAOYSA-N
XLogP0.49
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid
CID 106320773
2-[4-(cyclopropylamino)-4-oxobutanoyl]oxyethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 59002737
ethyl 4-[(1-cyclopropylpiperidin-4-yl)amino]-4-oxobutanoate
CID 60730732
ethyl 4-oxo-4-[(1-propan-2-ylpiperidin-4-yl)amino]butanoate
CID 60669009
ethyl 4-(4-hydroxybutanoylamino)cyclohexane-1-carboxylate
CID 79204995
ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate
CID 79393885
ethyl 4-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 108563869
4-[[2-(methylamino)acetyl]amino]cyclohexane-1-carboxamide
CID 43698392
dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide
CID 70017532
ethyl 5-[2-(cyclopropylamino)-2-oxoethyl]sulfinyl-4-oxopentanoate
CID 114233111
ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
CID 60933173
3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid
CID 62230215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate (CID 60728078) is ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC1CCC(C(N)=O)CC1.
What is the InChIKey of ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate?
The InChIKey is BTAZRLKLKUNIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-19-12(17)8-7-11(16)15-10-5-3-9(4-6-10)13(14)18/h9-10H,2-8H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate?
ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate has a molecular weight of 270.33 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate is sourced from PubChem (CID 60728078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).