3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid

C12H21NO4 — CID 114898352

IUPAC3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC1CCC(CO)(NC(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-8-3-5-12(7-14,6-4-8)13-10(15)9(2)11(16)17/h8-9,14H,3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyQRXXNBSOXWIVJQ-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.76
Rot. Bonds4

About 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid

3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114898352) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid
PubChem CID114898352
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC1CCC(CO)(NC(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-8-3-5-12(7-14,6-4-8)13-10(15)9(2)11(16)17/h8-9,14H,3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyQRXXNBSOXWIVJQ-UHFFFAOYSA-N
XLogP0.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2-Cyclohexyl-1,3-dihydroxypropan-2-yl)amino]-3-oxopropanoic acid
CID 57646056
3-[[1-Hydroxy-2-(hydroxymethyl)hexan-2-yl]amino]-3-oxopropanoic acid
CID 57646064
1-(3-Ethoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 55023510
N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide
CID 55210853
1-(3-Methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 60764137
3-[[1-(Hydroxymethyl)cyclohexyl]amino]-3-oxopropanoic acid
CID 62522151
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbutanamide
CID 62525590
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylbutanamide
CID 62526295
N-[1-(hydroxymethyl)-4-methylcyclohexyl]acetamide
CID 62526462
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,2-dimethylpropanamide
CID 62526799
N-[1-(hydroxymethyl)-4-methylcyclohexyl]butanamide
CID 62526811
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylpropanamide
CID 62527151

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid (CID 114898352) is 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid is CC1CCC(CO)(NC(=O)C(C)C(=O)O)CC1.
What is the InChIKey of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is QRXXNBSOXWIVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8-3-5-12(7-14,6-4-8)13-10(15)9(2)11(16)17/h8-9,14H,3-7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid?
3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).