benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate

C16H22BrNO2 — CID 97170477

IUPACbenzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](CCCBr)C1
InChIInChI=1S/C16H22BrNO2/c17-10-4-8-14-9-5-11-18(12-14)16(19)20-13-15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2/t14-/m0/s1
InChIKeyPRPUTWWOYQRABY-AWEZNQCLSA-N
MW340.26 g/mol
LogP4.21
Rot. Bonds5

About benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate

benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate (PubChem CID 97170477) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
PubChem CID97170477
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Namebenzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](CCCBr)C1
InChIInChI=1S/C16H22BrNO2/c17-10-4-8-14-9-5-11-18(12-14)16(19)20-13-15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2/t14-/m0/s1
InChIKeyPRPUTWWOYQRABY-AWEZNQCLSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
CID 97169068
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl 3-(ethenoxymethyl)piperidine-1-carboxylate
CID 118182040
benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate (CID 97170477) is benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H](CCCBr)C1.
What is the InChIKey of benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate?
The InChIKey is PRPUTWWOYQRABY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-10-4-8-14-9-5-11-18(12-14)16(19)20-13-15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2/t14-/m0/s1.
What are the key properties of benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate?
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 97170477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).