4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid

C12H21NO4 — CID 55086938

IUPAC4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid
SMILESCC1CCCC(CO)(NC(=O)CCC(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-9-3-2-6-12(7-9,8-14)13-10(15)4-5-11(16)17/h9,14H,2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyBSZSTRRHYMVODQ-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.91
Rot. Bonds5

About 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid

4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 55086938) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid
PubChem CID55086938
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid
SMILESCC1CCCC(CO)(NC(=O)CCC(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-9-3-2-6-12(7-9,8-14)13-10(15)4-5-11(16)17/h9,14H,2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyBSZSTRRHYMVODQ-UHFFFAOYSA-N
XLogP0.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid (CID 55086938) is 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid is CC1CCCC(CO)(NC(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is BSZSTRRHYMVODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-9-3-2-6-12(7-9,8-14)13-10(15)4-5-11(16)17/h9,14H,2-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid?
4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 55086938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).