5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid

C13H23NO4 — CID 62550947

IUPAC5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid
SMILESCC1CCCC(CO)(NC(=O)CCCC(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-10-4-3-7-13(8-10,9-15)14-11(16)5-2-6-12(17)18/h10,15H,2-9H2,1H3,(H,14,16)(H,17,18)
InChIKeyVGYQKVRNPKUOKN-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.30
Rot. Bonds6

About 5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid

5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid (PubChem CID 62550947) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid
PubChem CID62550947
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid
SMILESCC1CCCC(CO)(NC(=O)CCCC(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-10-4-3-7-13(8-10,9-15)14-11(16)5-2-6-12(17)18/h10,15H,2-9H2,1H3,(H,14,16)(H,17,18)
InChIKeyVGYQKVRNPKUOKN-UHFFFAOYSA-N
XLogP1.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid (CID 62550947) is 5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid is CC1CCCC(CO)(NC(=O)CCCC(=O)O)C1.
What is the InChIKey of 5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid?
The InChIKey is VGYQKVRNPKUOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10-4-3-7-13(8-10,9-15)14-11(16)5-2-6-12(17)18/h10,15H,2-9H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid?
5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 62550947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).