ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate

C22H30FNO5 — CID 68698999

IUPACethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(F)cc1)C(C(=O)OCC)C1CCCCC1
InChIInChI=1S/C22H30FNO5/c1-3-28-20(26)14-19(25)24(15-16-10-12-18(23)13-11-16)21(22(27)29-4-2)17-8-6-5-7-9-17/h10-13,17,21H,3-9,14-15H2,1-2H3
InChIKeyPYPUKSHAIUXBOL-UHFFFAOYSA-N
MW407.48 g/mol
LogP3.62
Rot. Bonds9

About ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate

ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate (PubChem CID 68698999) has the molecular formula C22H30FNO5 and a molecular weight of 407.48 g/mol. Its IUPAC name is ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
PubChem CID68698999
Molecular FormulaC22H30FNO5
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Nameethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(F)cc1)C(C(=O)OCC)C1CCCCC1
InChIInChI=1S/C22H30FNO5/c1-3-28-20(26)14-19(25)24(15-16-10-12-18(23)13-11-16)21(22(27)29-4-2)17-8-6-5-7-9-17/h10-13,17,21H,3-9,14-15H2,1-2H3
InChIKeyPYPUKSHAIUXBOL-UHFFFAOYSA-N
XLogP3.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
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-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate (CID 68698999) is ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)N(Cc1ccc(F)cc1)C(C(=O)OCC)C1CCCCC1.
What is the InChIKey of ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
The InChIKey is PYPUKSHAIUXBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO5/c1-3-28-20(26)14-19(25)24(15-16-10-12-18(23)13-11-16)21(22(27)29-4-2)17-8-6-5-7-9-17/h10-13,17,21H,3-9,14-15H2,1-2H3.
What are the key properties of ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate has a molecular weight of 407.48 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate is sourced from PubChem (CID 68698999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).