2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid

C15H25NO5 — CID 65238289

IUPAC2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid
SMILESCCOC(=O)CCC(=O)N(C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C15H25NO5/c1-3-21-14(20)8-7-12(17)16(2)15(11-13(18)19)9-5-4-6-10-15/h3-11H2,1-2H3,(H,18,19)
InChIKeyRRLSSZRLAWIODK-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.97
Rot. Bonds7

About 2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid

2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid (PubChem CID 65238289) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid
PubChem CID65238289
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid
SMILESCCOC(=O)CCC(=O)N(C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C15H25NO5/c1-3-21-14(20)8-7-12(17)16(2)15(11-13(18)19)9-5-4-6-10-15/h3-11H2,1-2H3,(H,18,19)
InChIKeyRRLSSZRLAWIODK-UHFFFAOYSA-N
XLogP1.97
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-[methyl-[(3S)-oxolane-3-carbonyl]amino]cyclohexyl]acetate
CID 95776438
2-[1-[3-(2,2-Difluoroethoxy)propanoyl-methylamino]cyclohexyl]acetic acid
CID 103206066
Ethyl 2-[1-[methyl(oxolane-3-carbonyl)amino]cyclohexyl]acetate
CID 72127090
3-[2-(2-Methoxy-2-oxoethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoic acid
CID 20614645
trans-(1R,2R)-2-[ethyl(ethylperoxymethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 88122999
Methyl 2-[1-[acetyl(methyl)amino]cyclohexyl]acetate
CID 139719666
3-[Tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid
CID 175070121
3-Cyclohexyl-3-[ethoxycarbonyl(propyl)amino]propanoic acid
CID 175070123
3-Cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid
CID 175070205
3-Cyclohexyl-3-[ethoxycarbonyl(ethyl)amino]propanoic acid
CID 175072149
1-[2-[Methyl(oxan-4-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43610796
2-[Methyl(oxan-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43610807

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid (CID 65238289) is 2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid is CCOC(=O)CCC(=O)N(C)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid?
The InChIKey is RRLSSZRLAWIODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-3-21-14(20)8-7-12(17)16(2)15(11-13(18)19)9-5-4-6-10-15/h3-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid?
2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid has a molecular weight of 299.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-4-oxobutanoyl)-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 65238289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).