methyl 1-(4-aminobutyl)piperidine-3-carboxylate

C11H22N2O2 — CID 115533732

IUPACmethyl 1-(4-aminobutyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(CCCCN)C1
InChIInChI=1S/C11H22N2O2/c1-15-11(14)10-5-4-8-13(9-10)7-3-2-6-12/h10H,2-9,12H2,1H3
InChIKeyPVLITKWUCGNOQO-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.61
Rot. Bonds5

About methyl 1-(4-aminobutyl)piperidine-3-carboxylate

methyl 1-(4-aminobutyl)piperidine-3-carboxylate (PubChem CID 115533732) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is methyl 1-(4-aminobutyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-aminobutyl)piperidine-3-carboxylate
PubChem CID115533732
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Namemethyl 1-(4-aminobutyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(CCCCN)C1
InChIInChI=1S/C11H22N2O2/c1-15-11(14)10-5-4-8-13(9-10)7-3-2-6-12/h10H,2-9,12H2,1H3
InChIKeyPVLITKWUCGNOQO-UHFFFAOYSA-N
XLogP0.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.61
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

methyl 1-(5-aminopentyl)piperidine-3-carboxylate
CID 115533740
methyl 1-(3-aminopropyl)piperidine-3-carboxylate
CID 115533707
methyl (3S)-1-decylpiperidine-3-carboxylate
CID 115537543
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate
CID 79038062
methyl (3S)-1-(2-ethoxyethyl)piperidine-3-carboxylate
CID 79038653
methyl 1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylate
CID 79884507
methyl 1-(5-aminopentyl)piperidine-4-carboxylate
CID 63382770
methyl (3S)-1-[4-(diethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115537485
methyl (3S)-1-(2-morpholin-4-ylethyl)piperidine-3-carboxylate
CID 79037896
methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 104926803
methyl 1-(4-cyano-4-methylpentyl)piperidine-3-carboxylate
CID 79421855

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-aminobutyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(4-aminobutyl)piperidine-3-carboxylate (CID 115533732) is methyl 1-(4-aminobutyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-aminobutyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-aminobutyl)piperidine-3-carboxylate is COC(=O)C1CCCN(CCCCN)C1.
What is the InChIKey of methyl 1-(4-aminobutyl)piperidine-3-carboxylate?
The InChIKey is PVLITKWUCGNOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-15-11(14)10-5-4-8-13(9-10)7-3-2-6-12/h10H,2-9,12H2,1H3.
What are the key properties of methyl 1-(4-aminobutyl)piperidine-3-carboxylate?
methyl 1-(4-aminobutyl)piperidine-3-carboxylate has a molecular weight of 214.31 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-aminobutyl)piperidine-3-carboxylate is sourced from PubChem (CID 115533732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).