butyl 4-(3-iodopropyl)piperidine-1-carboxylate

C13H24INO2 — CID 151178027

IUPACbutyl 4-(3-iodopropyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CCCI)CC1
InChIInChI=1S/C13H24INO2/c1-2-3-11-17-13(16)15-9-6-12(7-10-15)5-4-8-14/h12H,2-11H2,1H3
InChIKeyNDRLVXYTFKGKHH-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.85
Rot. Bonds6

About butyl 4-(3-iodopropyl)piperidine-1-carboxylate

butyl 4-(3-iodopropyl)piperidine-1-carboxylate (PubChem CID 151178027) has the molecular formula C13H24INO2 and a molecular weight of 353.24 g/mol. Its IUPAC name is butyl 4-(3-iodopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(3-iodopropyl)piperidine-1-carboxylate
PubChem CID151178027
Molecular FormulaC13H24INO2
Molecular Weight353.24 g/mol
Exact Mass353.09
IUPAC Namebutyl 4-(3-iodopropyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CCCI)CC1
InChIInChI=1S/C13H24INO2/c1-2-3-11-17-13(16)15-9-6-12(7-10-15)5-4-8-14/h12H,2-11H2,1H3
InChIKeyNDRLVXYTFKGKHH-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl aziridine-1-carboxylate
CID 12641
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-[(1-hydroxycyclopropyl)methyl]piperidine-1-carboxylate
CID 70848394
butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 70848391
ethyl 4-(4-hydroxybutyl)piperidine-1-carboxylate
CID 19748294
butyl 5-methyl-1,4-diazepane-1-carboxylate
CID 82241789
butyl 4-(2,2-dimethylpropanoylamino)piperidine-1-carboxylate
CID 108563148
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 4-carbamimidoylpiperidine-1-carboxylate
CID 57232274
butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
CID 67695311
butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131987268

Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-iodopropyl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-(3-iodopropyl)piperidine-1-carboxylate (CID 151178027) is butyl 4-(3-iodopropyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(3-iodopropyl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-(3-iodopropyl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(CCCI)CC1.
What is the InChIKey of butyl 4-(3-iodopropyl)piperidine-1-carboxylate?
The InChIKey is NDRLVXYTFKGKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24INO2/c1-2-3-11-17-13(16)15-9-6-12(7-10-15)5-4-8-14/h12H,2-11H2,1H3.
What are the key properties of butyl 4-(3-iodopropyl)piperidine-1-carboxylate?
butyl 4-(3-iodopropyl)piperidine-1-carboxylate has a molecular weight of 353.24 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-iodopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 151178027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).