ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate

C14H23NO5 — CID 118253088

IUPACethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC1(CC(=O)OC)CCCCC1
InChIInChI=1S/C14H23NO5/c1-3-20-12(17)9-11(16)15-14(10-13(18)19-2)7-5-4-6-8-14/h3-10H2,1-2H3,(H,15,16)
InChIKeySZBZPUNZMFHAFF-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.32
Rot. Bonds6

About ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate

ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate (PubChem CID 118253088) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate
PubChem CID118253088
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nameethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC1(CC(=O)OC)CCCCC1
InChIInChI=1S/C14H23NO5/c1-3-20-12(17)9-11(16)15-14(10-13(18)19-2)7-5-4-6-8-14/h3-10H2,1-2H3,(H,15,16)
InChIKeySZBZPUNZMFHAFF-UHFFFAOYSA-N
XLogP1.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate (CID 118253088) is ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NC1(CC(=O)OC)CCCCC1.
What is the InChIKey of ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate?
The InChIKey is SZBZPUNZMFHAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-3-20-12(17)9-11(16)15-14(10-13(18)19-2)7-5-4-6-8-14/h3-10H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate?
ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate has a molecular weight of 285.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclohexyl]amino]-3-oxopropanoate is sourced from PubChem (CID 118253088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).