4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid

C17H29NO4 — CID 120688305

IUPAC4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)C(C)C2CCOCC2)(C(=O)O)CC1
InChIInChI=1S/C17H29NO4/c1-3-13-4-8-17(9-5-13,16(20)21)18-15(19)12(2)14-6-10-22-11-7-14/h12-14H,3-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDZKBHIFYSAVVSM-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.59
Rot. Bonds5

About 4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid

4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 120688305) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID120688305
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)C(C)C2CCOCC2)(C(=O)O)CC1
InChIInChI=1S/C17H29NO4/c1-3-13-4-8-17(9-5-13,16(20)21)18-15(19)12(2)14-6-10-22-11-7-14/h12-14H,3-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDZKBHIFYSAVVSM-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid
CID 120688768
1-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 103870909
4-ethyl-1-(2-methylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 60710261
1-(2-cyclopropylpropanoylamino)cyclohexane-1-carboxylic acid
CID 115282657
1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
1-(2-aminohexanoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 61160800
4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 43172614
1-[[butan-2-yl(methyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61196629
4-ethyl-1-(2-methylpropoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 43163264
4-ethyl-1-[3-(ethylamino)butanoylamino]cyclohexane-1-carboxylic acid
CID 62838707
4-ethyl-1-[[(2S)-oxolane-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 93298114
4-ethyl-1-(4-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61197269

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid (CID 120688305) is 4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)C(C)C2CCOCC2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DZKBHIFYSAVVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-3-13-4-8-17(9-5-13,16(20)21)18-15(19)12(2)14-6-10-22-11-7-14/h12-14H,3-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 311.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120688305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).