ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate

C15H18BrNO3 — CID 95731690

IUPACethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)[C@@]1(Br)CCN(Cc2ccccc2)CC1=O
InChIInChI=1S/C15H18BrNO3/c1-2-20-14(19)15(16)8-9-17(11-13(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/t15-/m1/s1
InChIKeyINIJWFZELPHMIL-OAHLLOKOSA-N
MW340.22 g/mol
LogP2.16
Rot. Bonds4

About ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate

ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate (PubChem CID 95731690) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
PubChem CID95731690
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Nameethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)[C@@]1(Br)CCN(Cc2ccccc2)CC1=O
InChIInChI=1S/C15H18BrNO3/c1-2-20-14(19)15(16)8-9-17(11-13(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/t15-/m1/s1
InChIKeyINIJWFZELPHMIL-OAHLLOKOSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate
CID 20700253
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
CID 163783877
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
CID 177342640
ethyl (3R,4R)-1-benzyl-4-(bromomethyl)-3,4-difluoropyrrolidine-3-carboxylate
CID 125117359
ethyl 1-benzyl-4-(bromomethyl)-3,4-difluoropyrrolidine-3-carboxylate
CID 118798800
ethyl 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 4-(2-aminoethyl)-1-benzyl-3-hydroxypiperidine-4-carboxylate
CID 86709519

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate?
The IUPAC name of ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate (CID 95731690) is ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate?
The canonical SMILES for ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate is CCOC(=O)[C@@]1(Br)CCN(Cc2ccccc2)CC1=O.
What is the InChIKey of ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate?
The InChIKey is INIJWFZELPHMIL-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-2-20-14(19)15(16)8-9-17(11-13(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate?
ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 95731690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).