4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate

C12H21NO4 — CID 91728456

IUPAC4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)OC)CC1
InChIInChI=1S/C12H21NO4/c1-3-4-9-17-11(14)10-5-7-13(8-6-10)12(15)16-2/h10H,3-9H2,1-2H3
InChIKeyPMQPLWYMKRTYCR-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.81
Rot. Bonds4

About 4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate

4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate (PubChem CID 91728456) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate
PubChem CID91728456
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)OC)CC1
InChIInChI=1S/C12H21NO4/c1-3-4-9-17-11(14)10-5-7-13(8-6-10)12(15)16-2/h10H,3-9H2,1-2H3
InChIKeyPMQPLWYMKRTYCR-UHFFFAOYSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(ethoxycarbonyl)piperidine-1-acetate
CID 74605
1-N-Boc-4-Piperidinecarboxylic acid methyl ester
CID 392870
1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
CID 2758812
Ethyl 1-methylpiperidine-4-carboxylate
CID 11062856
Methyl 1-Methyl-4-piperidinecarboxylate
CID 3616844
Ethyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate
CID 1829960
Ethyl 1-(2-ethoxy-2-oxoacetyl)piperidine-4-carboxylate
CID 5185709
Ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate
CID 736836
1-(Methoxycarbonyl)piperidine-4-carboxylic acid
CID 1490569
1-(Ethoxycarbonyl)-4-piperidinecarboxylic Acid
CID 6618886
Ethyl 1-[(diethylamino)carbonyl]-4-piperidinecarboxylate
CID 2989403
1-tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate
CID 15852989

Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate (CID 91728456) is 4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate is CCCCOC(=O)C1CCN(C(=O)OC)CC1.
What is the InChIKey of 4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate?
The InChIKey is PMQPLWYMKRTYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-4-9-17-11(14)10-5-7-13(8-6-10)12(15)16-2/h10H,3-9H2,1-2H3.
What are the key properties of 4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate?
4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-methyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 91728456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).