tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate

C26H31BrNO2P — CID 140608051

IUPACtert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31BrNO2P/c1-26(2,3)30-25(29)28-20-13-21-31(27,22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19H,13,20-21H2,1-3H3,(H,28,29)
InChIKeyAAUDFHABCBSYRU-UHFFFAOYSA-N
MW500.42 g/mol
LogP5.74
Rot. Bonds7

About tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate

tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate (PubChem CID 140608051) has the molecular formula C26H31BrNO2P and a molecular weight of 500.42 g/mol. Its IUPAC name is tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate
PubChem CID140608051
Molecular FormulaC26H31BrNO2P
Molecular Weight500.42 g/mol
Exact Mass499.13
IUPAC Nametert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31BrNO2P/c1-26(2,3)30-25(29)28-20-13-21-31(27,22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19H,13,20-21H2,1-3H3,(H,28,29)
InChIKeyAAUDFHABCBSYRU-UHFFFAOYSA-N
XLogP5.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate 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

4-[(2-Methylpropan-2-yl)oxycarbonylamino]butyl-tris[4-(trifluoromethyl)phenyl]phosphanium
CID 158989820
tert-butyl N-[(2S)-1-diphenylphosphanyl-3,3-dimethylbutan-2-yl]carbamate
CID 10738865
tert-butyl N-[(1S)-1-triphenylsilylprop-2-enyl]carbamate
CID 11373383
tert-butyl N-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]carbamate
CID 15145877
tert-butyl N-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]carbamate
CID 15145878
tert-butyl N-[1-[methyl(diphenyl)silyl]but-3-enyl]carbamate
CID 134905367
tert-butyl N-(1-triphenylsilylbut-3-enyl)carbamate
CID 134905481
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate
CID 139092992
tert-butyl N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]carbamate
CID 155936049
tert-butyl N-[(2S)-1-diphenylphosphanyl-3-methylpentan-2-yl]carbamate
CID 164679045
t-Butyl {3-[(triphenylphosphoranylidene)amino]-propyl}carbamate
CID 169502567
[3-Fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]-triphenylphosphanium
CID 175001461

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate (CID 140608051) is tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate?
The InChIKey is AAUDFHABCBSYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrNO2P/c1-26(2,3)30-25(29)28-20-13-21-31(27,22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19H,13,20-21H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate?
tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate has a molecular weight of 500.42 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[bromo(triphenyl)-λ5-phosphanyl]propyl]carbamate is sourced from PubChem (CID 140608051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).