2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid

C17H29F2NO4 — CID 122127928

IUPAC2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid
SMILESCCOC(=O)C(F)(F)C1CCCC(NCC(CC(C)C)C(=O)O)C1
InChIInChI=1S/C17H29F2NO4/c1-4-24-16(23)17(18,19)13-6-5-7-14(9-13)20-10-12(15(21)22)8-11(2)3/h11-14,20H,4-10H2,1-3H3,(H,21,22)
InChIKeyUNSWHLMCUYCUEA-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.08
Rot. Bonds9

About 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid

2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 122127928) has the molecular formula C17H29F2NO4 and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid
PubChem CID122127928
Molecular FormulaC17H29F2NO4
Molecular Weight349.42 g/mol
Exact Mass349.21
IUPAC Name2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid
SMILESCCOC(=O)C(F)(F)C1CCCC(NCC(CC(C)C)C(=O)O)C1
InChIInChI=1S/C17H29F2NO4/c1-4-24-16(23)17(18,19)13-6-5-7-14(9-13)20-10-12(15(21)22)8-11(2)3/h11-14,20H,4-10H2,1-3H3,(H,21,22)
InChIKeyUNSWHLMCUYCUEA-UHFFFAOYSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 104879786
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CID 113326565
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CID 113746971

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid (CID 122127928) is 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid is CCOC(=O)C(F)(F)C1CCCC(NCC(CC(C)C)C(=O)O)C1.
What is the InChIKey of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is UNSWHLMCUYCUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2NO4/c1-4-24-16(23)17(18,19)13-6-5-7-14(9-13)20-10-12(15(21)22)8-11(2)3/h11-14,20H,4-10H2,1-3H3,(H,21,22).
What are the key properties of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid?
2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 349.42 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).