ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate

C16H25NO5 — CID 138616888

IUPACethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(=O)C(=O)NC2CCCC2)CC1
InChIInChI=1S/C16H25NO5/c1-2-21-15(19)11-7-9-13(10-8-11)22-16(20)14(18)17-12-5-3-4-6-12/h11-13H,2-10H2,1H3,(H,17,18)
InChIKeyVAFMCFCORYZBTJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.71
Rot. Bonds4

About ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate

ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate (PubChem CID 138616888) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate
PubChem CID138616888
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Nameethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(=O)C(=O)NC2CCCC2)CC1
InChIInChI=1S/C16H25NO5/c1-2-21-15(19)11-7-9-13(10-8-11)22-16(20)14(18)17-12-5-3-4-6-12/h11-13H,2-10H2,1H3,(H,17,18)
InChIKeyVAFMCFCORYZBTJ-UHFFFAOYSA-N
XLogP1.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate (CID 138616888) is ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(=O)C(=O)NC2CCCC2)CC1.
What is the InChIKey of ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate?
The InChIKey is VAFMCFCORYZBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-2-21-15(19)11-7-9-13(10-8-11)22-16(20)14(18)17-12-5-3-4-6-12/h11-13H,2-10H2,1H3,(H,17,18).
What are the key properties of ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate?
ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclopentylamino)-2-oxoacetyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 138616888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).