3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid

C12H19NO5 — CID 174746287

IUPAC3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid
SMILESCCCCOC(=O)C1(C)CC(=O)CN(C(=O)O)C1
InChIInChI=1S/C12H19NO5/c1-3-4-5-18-10(15)12(2)6-9(14)7-13(8-12)11(16)17/h3-8H2,1-2H3,(H,16,17)
InChIKeyNTTQXBMMMRZKEM-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.29
Rot. Bonds4

About 3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid

3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid (PubChem CID 174746287) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid
PubChem CID174746287
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid
SMILESCCCCOC(=O)C1(C)CC(=O)CN(C(=O)O)C1
InChIInChI=1S/C12H19NO5/c1-3-4-5-18-10(15)12(2)6-9(14)7-13(8-12)11(16)17/h3-8H2,1-2H3,(H,16,17)
InChIKeyNTTQXBMMMRZKEM-UHFFFAOYSA-N
XLogP1.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-methylazetidine-3-carboxylate
CID 174909685
hexyl 4-methyldithiolane-4-carboxylate
CID 45111591
butyl 3-methylpyrrolidine-3-carboxylate
CID 63145158
3-butoxycarbonyl-3-ethyl-2-methyl-4-oxopyrrolidine-1-carboxylic acid
CID 174717965
butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11300360
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 166769769
butyl 6-acetyl-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175978634
2-butoxycarbonyl-2-methyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 123435311
butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
CID 86677371
3-methyl-1-(2-pentoxyacetyl)azetidine-3-carboxamide
CID 126820006
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid?
The IUPAC name of 3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid (CID 174746287) is 3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for 3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid?
The canonical SMILES for 3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid is CCCCOC(=O)C1(C)CC(=O)CN(C(=O)O)C1.
What is the InChIKey of 3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid?
The InChIKey is NTTQXBMMMRZKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-4-5-18-10(15)12(2)6-9(14)7-13(8-12)11(16)17/h3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid?
3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 174746287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).