tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate

C36H41BrNO2P — CID 140797281

IUPACtert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H41BrNO2P/c1-28-26-30(29-22-24-38(25-23-29)35(39)40-36(2,3)4)20-21-31(28)27-41(37,32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-21,26,29H,22-25,27H2,1-4H3
InChIKeyCMANZTWNGJMZJX-UHFFFAOYSA-N
MW630.61 g/mol
LogP8.45
Rot. Bonds6

About tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate (PubChem CID 140797281) has the molecular formula C36H41BrNO2P and a molecular weight of 630.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate
PubChem CID140797281
Molecular FormulaC36H41BrNO2P
Molecular Weight630.61 g/mol
Exact Mass629.21
IUPAC Nametert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H41BrNO2P/c1-28-26-30(29-22-24-38(25-23-29)35(39)40-36(2,3)4)20-21-31(28)27-41(37,32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-21,26,29H,22-25,27H2,1-4H3
InChIKeyCMANZTWNGJMZJX-UHFFFAOYSA-N
XLogP8.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
CID 58559209
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
CID 169498705
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
4-[4-(hydroxymethyl)-3-methylphenyl]piperidine-1-carboxylic acid
CID 66622737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate (CID 140797281) is tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate is Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate?
The InChIKey is CMANZTWNGJMZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41BrNO2P/c1-28-26-30(29-22-24-38(25-23-29)35(39)40-36(2,3)4)20-21-31(28)27-41(37,32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-21,26,29H,22-25,27H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate has a molecular weight of 630.61 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 140797281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).