4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C13H23NO4 — CID 146133422

IUPAC4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H](O)CN(C)C(=O)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-9(15)8-14(2)12(16)7-10-3-5-11(6-4-10)13(17)18/h9-11,15H,3-8H2,1-2H3,(H,17,18)/t9-,10?,11?/m1/s1
InChIKeyIYEMDKABJUDHCG-KPPDAEKUSA-N
MW257.33 g/mol
LogP1.11
Rot. Bonds5

About 4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid

4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 146133422) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID146133422
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H](O)CN(C)C(=O)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-9(15)8-14(2)12(16)7-10-3-5-11(6-4-10)13(17)18/h9-11,15H,3-8H2,1-2H3,(H,17,18)/t9-,10?,11?/m1/s1
InChIKeyIYEMDKABJUDHCG-KPPDAEKUSA-N
XLogP1.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 146133422) is 4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is C[C@@H](O)CN(C)C(=O)CC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is IYEMDKABJUDHCG-KPPDAEKUSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(15)8-14(2)12(16)7-10-3-5-11(6-4-10)13(17)18/h9-11,15H,3-8H2,1-2H3,(H,17,18)/t9-,10?,11?/m1/s1.
What are the key properties of 4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-hydroxypropyl]-methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146133422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).