ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate

C23H31FN2O4 — CID 24790466

IUPACethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CCCCC1
InChIInChI=1S/C23H31FN2O4/c1-2-30-21(28)14-23(12-6-3-7-13-23)25-22(29)18-10-11-20(27)26(16-18)15-17-8-4-5-9-19(17)24/h4-5,8-9,18H,2-3,6-7,10-16H2,1H3,(H,25,29)
InChIKeyNYHTYSIJNIKWIM-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.34
Rot. Bonds7

About ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate (PubChem CID 24790466) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate
PubChem CID24790466
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Nameethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CCCCC1
InChIInChI=1S/C23H31FN2O4/c1-2-30-21(28)14-23(12-6-3-7-13-23)25-22(29)18-10-11-20(27)26(16-18)15-17-8-4-5-9-19(17)24/h4-5,8-9,18H,2-3,6-7,10-16H2,1H3,(H,25,29)
InChIKeyNYHTYSIJNIKWIM-UHFFFAOYSA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate (CID 24790466) is ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is NYHTYSIJNIKWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-2-30-21(28)14-23(12-6-3-7-13-23)25-22(29)18-10-11-20(27)26(16-18)15-17-8-4-5-9-19(17)24/h4-5,8-9,18H,2-3,6-7,10-16H2,1H3,(H,25,29).
What are the key properties of ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 418.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 24790466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).