benzyl 4-(5-bromopentyl)piperidine-1-carboxylate

C18H26BrNO2 — CID 58306239

IUPACbenzyl 4-(5-bromopentyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCCCCBr)CC1
InChIInChI=1S/C18H26BrNO2/c19-12-6-2-5-7-16-10-13-20(14-11-16)18(21)22-15-17-8-3-1-4-9-17/h1,3-4,8-9,16H,2,5-7,10-15H2
InChIKeyCVIFAVLNFMKESF-UHFFFAOYSA-N
MW368.32 g/mol
LogP4.99
Rot. Bonds7

About benzyl 4-(5-bromopentyl)piperidine-1-carboxylate

benzyl 4-(5-bromopentyl)piperidine-1-carboxylate (PubChem CID 58306239) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is benzyl 4-(5-bromopentyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-bromopentyl)piperidine-1-carboxylate
PubChem CID58306239
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Namebenzyl 4-(5-bromopentyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCCCCBr)CC1
InChIInChI=1S/C18H26BrNO2/c19-12-6-2-5-7-16-10-13-20(14-11-16)18(21)22-15-17-8-3-1-4-9-17/h1,3-4,8-9,16H,2,5-7,10-15H2
InChIKeyCVIFAVLNFMKESF-UHFFFAOYSA-N
XLogP4.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 54.99
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'}

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Related Compounds

benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
CID 97170477
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
CID 167631664

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-bromopentyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(5-bromopentyl)piperidine-1-carboxylate (CID 58306239) is benzyl 4-(5-bromopentyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(5-bromopentyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(5-bromopentyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CCCCCBr)CC1.
What is the InChIKey of benzyl 4-(5-bromopentyl)piperidine-1-carboxylate?
The InChIKey is CVIFAVLNFMKESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO2/c19-12-6-2-5-7-16-10-13-20(14-11-16)18(21)22-15-17-8-3-1-4-9-17/h1,3-4,8-9,16H,2,5-7,10-15H2.
What are the key properties of benzyl 4-(5-bromopentyl)piperidine-1-carboxylate?
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate has a molecular weight of 368.32 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-bromopentyl)piperidine-1-carboxylate is sourced from PubChem (CID 58306239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).