benzyl 4-bromopiperidine-1-carboxylate

C13H16BrNO2 — CID 2776275

IUPACbenzyl 4-bromopiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Br)CC1
InChIInChI=1S/C13H16BrNO2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyBFWKSPOSMPKTSV-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.18
Rot. Bonds2

About benzyl 4-bromopiperidine-1-carboxylate

benzyl 4-bromopiperidine-1-carboxylate (PubChem CID 2776275) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is benzyl 4-bromopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-bromopiperidine-1-carboxylate
PubChem CID2776275
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namebenzyl 4-bromopiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Br)CC1
InChIInChI=1S/C13H16BrNO2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyBFWKSPOSMPKTSV-UHFFFAOYSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.18
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 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl piperidine-1-carboxylate
CID 158057698
1-phenylmethoxycarbonylpiperidine-4-sulfinate
CID 68893501
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromopiperidine-1-carboxylate?
The IUPAC name of benzyl 4-bromopiperidine-1-carboxylate (CID 2776275) is benzyl 4-bromopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-bromopiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-bromopiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Br)CC1.
What is the InChIKey of benzyl 4-bromopiperidine-1-carboxylate?
The InChIKey is BFWKSPOSMPKTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of benzyl 4-bromopiperidine-1-carboxylate?
benzyl 4-bromopiperidine-1-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromopiperidine-1-carboxylate is sourced from PubChem (CID 2776275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).