2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid

C12H21NO5 — CID 174605111

IUPAC2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid
SMILESCCCCOC(=O)C1(C)CC(O)CCN1C(=O)O
InChIInChI=1S/C12H21NO5/c1-3-4-7-18-10(15)12(2)8-9(14)5-6-13(12)11(16)17/h9,14H,3-8H2,1-2H3,(H,16,17)
InChIKeyMUPAUSYKRAUMSQ-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.22
Rot. Bonds4

About 2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid

2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid (PubChem CID 174605111) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid
PubChem CID174605111
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid
SMILESCCCCOC(=O)C1(C)CC(O)CCN1C(=O)O
InChIInChI=1S/C12H21NO5/c1-3-4-7-18-10(15)12(2)8-9(14)5-6-13(12)11(16)17/h9,14H,3-8H2,1-2H3,(H,16,17)
InChIKeyMUPAUSYKRAUMSQ-UHFFFAOYSA-N
XLogP1.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 151020581
1-(4-hydroxy-2,2-dimethylpiperidin-1-yl)heptan-1-one
CID 115276032
butyl 3-methylazetidine-3-carboxylate
CID 174909685
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
CID 58136116
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
butyl 1-amino-3-methoxycyclohexane-1-carboxylate
CID 151543053
dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 166769769
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
tributyl pyrrolidine-1,2,2-tricarboxylate
CID 141414902
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid
CID 174746287

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of 2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid (CID 174605111) is 2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid is CCCCOC(=O)C1(C)CC(O)CCN1C(=O)O.
What is the InChIKey of 2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid?
The InChIKey is MUPAUSYKRAUMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-3-4-7-18-10(15)12(2)8-9(14)5-6-13(12)11(16)17/h9,14H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid?
2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-4-hydroxy-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 174605111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).