4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid

C11H19NO4 — CID 106359284

IUPAC4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCCCC1CO
InChIInChI=1S/C11H19NO4/c13-7-8-3-1-2-4-9(8)12-10(14)5-6-11(15)16/h8-9,13H,1-7H2,(H,12,14)(H,15,16)
InChIKeyMLQBDBVUWWXWMP-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.52
Rot. Bonds5

About 4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid

4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 106359284) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid
PubChem CID106359284
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCCCC1CO
InChIInChI=1S/C11H19NO4/c13-7-8-3-1-2-4-9(8)12-10(14)5-6-11(15)16/h8-9,13H,1-7H2,(H,12,14)(H,15,16)
InChIKeyMLQBDBVUWWXWMP-UHFFFAOYSA-N
XLogP0.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid
CID 2913415
4-chloro-N-[2-(hydroxymethyl)cyclohexyl]butanamide
CID 106359885
[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamic acid
CID 141194189
N-[2-(hydroxymethyl)cyclopentyl]-3-sulfanylpropanamide
CID 106367884
2-[2-[[2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethoxy]acetic acid
CID 106359300
N-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]pent-4-enamide
CID 89374191
5-chloro-N-[2-(hydroxymethyl)cyclohexyl]pentanamide
CID 106359880
4-cyclohexyl-N-[2-(hydroxymethyl)cyclohexyl]butanamide
CID 103798365
3-ethoxy-N-[2-(hydroxymethyl)cyclohexyl]propanamide
CID 103798579
N-[2-(hydroxymethyl)cyclohexyl]-3-piperidin-4-ylpropanamide
CID 106361419
5-chloro-N-[2-(hydroxymethyl)cyclopentyl]pentanamide
CID 106359865
2-cyclohexyl-N-[2-(hydroxymethyl)cyclopentyl]acetamide
CID 103751275

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid (CID 106359284) is 4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1CCCCC1CO.
What is the InChIKey of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is MLQBDBVUWWXWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c13-7-8-3-1-2-4-9(8)12-10(14)5-6-11(15)16/h8-9,13H,1-7H2,(H,12,14)(H,15,16).
What are the key properties of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid?
4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 106359284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).