dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate

C28H26BrNO5 — CID 102129996

IUPACdibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate
SMILESC[C@H]1CC(=O)N(c2ccc(Br)cc2)CC1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H26BrNO5/c1-20-16-25(31)30(24-14-12-23(29)13-15-24)19-28(20,26(32)34-17-21-8-4-2-5-9-21)27(33)35-18-22-10-6-3-7-11-22/h2-15,20H,16-19H2,1H3/t20-/m0/s1
InChIKeyQOHIDQFOCNIUBK-FQEVSTJZSA-N
MW536.42 g/mol
LogP5.30
Rot. Bonds7

About dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate

dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate (PubChem CID 102129996) has the molecular formula C28H26BrNO5 and a molecular weight of 536.42 g/mol. Its IUPAC name is dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate
PubChem CID102129996
Molecular FormulaC28H26BrNO5
Molecular Weight536.42 g/mol
Exact Mass535.10
IUPAC Namedibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate
SMILESC[C@H]1CC(=O)N(c2ccc(Br)cc2)CC1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H26BrNO5/c1-20-16-25(31)30(24-14-12-23(29)13-15-24)19-28(20,26(32)34-17-21-8-4-2-5-9-21)27(33)35-18-22-10-6-3-7-11-22/h2-15,20H,16-19H2,1H3/t20-/m0/s1
InChIKeyQOHIDQFOCNIUBK-FQEVSTJZSA-N
XLogP5.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2872612
benzyl N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamate
CID 110736817
1-(4-bromophenyl)-4-methylpyrrolidin-2-one
CID 76800077
benzyl 4-(4-tert-butylphenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate
CID 69499667
benzyl (4R)-4-methyl-2-oxopiperidine-1-carboxylate
CID 22872591
(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46609340
5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2968114
(3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3404462
benzyl 4-bromobenzoate
CID 603177
benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 102378636
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873

Frequently Asked Questions

What is the IUPAC name of dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate?
The IUPAC name of dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate (CID 102129996) is dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate.
What is the SMILES notation for dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate?
The canonical SMILES for dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate is C[C@H]1CC(=O)N(c2ccc(Br)cc2)CC1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate?
The InChIKey is QOHIDQFOCNIUBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26BrNO5/c1-20-16-25(31)30(24-14-12-23(29)13-15-24)19-28(20,26(32)34-17-21-8-4-2-5-9-21)27(33)35-18-22-10-6-3-7-11-22/h2-15,20H,16-19H2,1H3/t20-/m0/s1.
What are the key properties of dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate?
dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate has a molecular weight of 536.42 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate is sourced from PubChem (CID 102129996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).