3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid

C12H21NO4 — CID 65123311

IUPAC3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid
SMILESCC1(C)CCC(O)(CNC(=O)CC(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-11(2)3-5-12(17,6-4-11)8-13-9(14)7-10(15)16/h17H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRFJHPQJFYRVFNE-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.91
Rot. Bonds4

About 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid

3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid (PubChem CID 65123311) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid
PubChem CID65123311
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid
SMILESCC1(C)CCC(O)(CNC(=O)CC(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-11(2)3-5-12(17,6-4-11)8-13-9(14)7-10(15)16/h17H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRFJHPQJFYRVFNE-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
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

N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-phenylacetamide
CID 65119076
2-ethoxy-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
CID 65119187
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]hexanamide
CID 65118984
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-(propylamino)acetamide
CID 65120371
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]pent-4-enamide
CID 65119283
2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
CID 65119458
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
CID 77056625
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77056626
3-(ethylamino)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]butanamide
CID 65120418
2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
CID 65119595
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-(4-methylphenyl)acetamide
CID 65119553
1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea
CID 65121623

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid (CID 65123311) is 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid is CC1(C)CCC(O)(CNC(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid?
The InChIKey is RFJHPQJFYRVFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2)3-5-12(17,6-4-11)8-13-9(14)7-10(15)16/h17H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid?
3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 65123311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).