ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate

C31H38NO4P — CID 135064339

IUPACethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCCC[C@@H](NC(=O)OC(C)(C)C)C(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38NO4P/c1-6-17-27(32-30(34)36-31(3,4)5)28(29(33)35-7-2)37(24-18-11-8-12-19-24,25-20-13-9-14-21-25)26-22-15-10-16-23-26/h8-16,18-23,27H,6-7,17H2,1-5H3,(H,32,34)/t27-/m1/s1
InChIKeyBZYIMSCRBPSIMP-HHHXNRCGSA-N
MW519.62 g/mol
LogP5.41
Rot. Bonds9

About ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate

ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate (PubChem CID 135064339) has the molecular formula C31H38NO4P and a molecular weight of 519.62 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate
PubChem CID135064339
Molecular FormulaC31H38NO4P
Molecular Weight519.62 g/mol
Exact Mass519.25
IUPAC Nameethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCCC[C@@H](NC(=O)OC(C)(C)C)C(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38NO4P/c1-6-17-27(32-30(34)36-31(3,4)5)28(29(33)35-7-2)37(24-18-11-8-12-19-24,25-20-13-9-14-21-25)26-22-15-10-16-23-26/h8-16,18-23,27H,6-7,17H2,1-5H3,(H,32,34)/t27-/m1/s1
InChIKeyBZYIMSCRBPSIMP-HHHXNRCGSA-N
XLogP5.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[2-[chloro(triphenyl)-lambda5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate
CID 134976891
ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-lambda5-phosphanylidene)propanoate
CID 135064727
ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-lambda5-phosphanylidene)pentanoate
CID 135064741
2-[(1-Methoxy-4-methyl-1-oxopentan-2-yl)carbamoyloxy]ethyl-triphenylphosphanium chloride
CID 176444403
2-Iminotriphenylphosphoranyl-5-(t-butyloxycarbonylamino)pentanoic acid ethyl ester
CID 54570131
tert-butyl N-[7-ethoxy-4,6-dioxo-5-(triphenyl-lambda5-phosphanylidene)heptyl]carbamate
CID 87852710
[6-[2-Methyl-3-(methylamino)-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
CID 117635397
[(2S)-4-tert-Butoxy-2-(tert-butoxycarbonylamino)-4-oxo-butyl]-triphenyl-phosphonium iodide
CID 118276603
[6-[[1,3-Bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 134222932
tert-butyl (3S)-4-[iodo(triphenyl)-lambda5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140682414
tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate;methyl 2-(triphenyl-lambda5-phosphanylidene)acetate;molecular hydrogen
CID 144137637
[6-[3-(Butylamino)-2-methyl-3-oxopropoxy]-6-oxohexyl]-triphenylphosphanium
CID 144863488

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate?
The IUPAC name of ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate (CID 135064339) is ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate.
What is the SMILES notation for ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate?
The canonical SMILES for ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate is CCC[C@@H](NC(=O)OC(C)(C)C)C(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate?
The InChIKey is BZYIMSCRBPSIMP-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H38NO4P/c1-6-17-27(32-30(34)36-31(3,4)5)28(29(33)35-7-2)37(24-18-11-8-12-19-24,25-20-13-9-14-21-25)26-22-15-10-16-23-26/h8-16,18-23,27H,6-7,17H2,1-5H3,(H,32,34)/t27-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate?
ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate has a molecular weight of 519.62 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)hexanoate is sourced from PubChem (CID 135064339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).