tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid

C18H34N2O5 — CID 153347184

IUPACtert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1.CC1(C)CCCN1C=O.O=CO
InChIInChI=1S/C10H19NO2.C7H13NO.CH2O2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-7(2)4-3-5-8(7)6-9;2-1-3/h4-8H2,1-3H3;6H,3-5H2,1-2H3;1H,(H,2,3)
InChIKeyOAYAOHQVPUWWKO-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid

tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid (PubChem CID 153347184) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid.

Molecular Properties

Compound Nametert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid
PubChem CID153347184
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Nametert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1.CC1(C)CCCN1C=O.O=CO
InChIInChI=1S/C10H19NO2.C7H13NO.CH2O2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-7(2)4-3-5-8(7)6-9;2-1-3/h4-8H2,1-3H3;6H,3-5H2,1-2H3;1H,(H,2,3)
InChIKeyOAYAOHQVPUWWKO-UHFFFAOYSA-N
XLogP3.13
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-(1-methylcyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
CID 58147649
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde
CID 144843381
tert-butyl 3-ethenyl-3-methylpiperidine-1-carboxylate
CID 123836479

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid?
The IUPAC name of tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid (CID 153347184) is tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid.
What is the SMILES notation for tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid?
The canonical SMILES for tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid is CC(C)(C)OC(=O)N1CCCCC1.CC1(C)CCCN1C=O.O=CO.
What is the InChIKey of tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid?
The InChIKey is OAYAOHQVPUWWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C7H13NO.CH2O2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-7(2)4-3-5-8(7)6-9;2-1-3/h4-8H2,1-3H3;6H,3-5H2,1-2H3;1H,(H,2,3).
What are the key properties of tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid?
tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid has a molecular weight of 358.48 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperidine-1-carboxylate;2,2-dimethylpyrrolidine-1-carbaldehyde;formic acid is sourced from PubChem (CID 153347184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).