benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate

C14H17Br2NO2 — CID 130960902

IUPACbenzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Br)C(CBr)C1
InChIInChI=1S/C14H17Br2NO2/c15-8-12-9-17(7-6-13(12)16)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyNYUKOVZITNLMGU-UHFFFAOYSA-N
MW391.10 g/mol
LogP3.80
Rot. Bonds3

About benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate

benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate (PubChem CID 130960902) has the molecular formula C14H17Br2NO2 and a molecular weight of 391.10 g/mol. Its IUPAC name is benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
PubChem CID130960902
Molecular FormulaC14H17Br2NO2
Molecular Weight391.10 g/mol
Exact Mass388.96
IUPAC Namebenzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Br)C(CBr)C1
InChIInChI=1S/C14H17Br2NO2/c15-8-12-9-17(7-6-13(12)16)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyNYUKOVZITNLMGU-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate (CID 130960902) is benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Br)C(CBr)C1.
What is the InChIKey of benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate?
The InChIKey is NYUKOVZITNLMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2/c15-8-12-9-17(7-6-13(12)16)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2.
What are the key properties of benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate?
benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate has a molecular weight of 391.10 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 130960902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).