ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate

C18H24ClNO5 — CID 69045360

IUPACethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate
SMILESCCCCOC(=O)NC(CCC(=O)c1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C18H24ClNO5/c1-3-5-12-25-18(23)20-15(17(22)24-4-2)10-11-16(21)13-6-8-14(19)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,23)
InChIKeyBNHHNAJSLWCOTG-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.76
Rot. Bonds10

About ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate

ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate (PubChem CID 69045360) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate
PubChem CID69045360
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Nameethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate
SMILESCCCCOC(=O)NC(CCC(=O)c1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C18H24ClNO5/c1-3-5-12-25-18(23)20-15(17(22)24-4-2)10-11-16(21)13-6-8-14(19)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,23)
InChIKeyBNHHNAJSLWCOTG-UHFFFAOYSA-N
XLogP3.76
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate?
The IUPAC name of ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate (CID 69045360) is ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate is CCCCOC(=O)NC(CCC(=O)c1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate?
The InChIKey is BNHHNAJSLWCOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-3-5-12-25-18(23)20-15(17(22)24-4-2)10-11-16(21)13-6-8-14(19)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,23).
What are the key properties of ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate?
ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate has a molecular weight of 369.85 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate is sourced from PubChem (CID 69045360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).