ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate

C30H30O2P2 — CID 102040167

IUPACethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate
SMILESCCOC(=O)C[C@@H](CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30O2P2/c1-2-32-30(31)23-29(34(27-19-11-5-12-20-27)28-21-13-6-14-22-28)24-33(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-22,29H,2,23-24H2,1H3/t29-/m0/s1
InChIKeyPHXNHRJPVPIPDG-LJAQVGFWSA-N
MW484.52 g/mol
LogP5.57
Rot. Bonds10

About ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate

ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate (PubChem CID 102040167) has the molecular formula C30H30O2P2 and a molecular weight of 484.52 g/mol. Its IUPAC name is ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate.

Molecular Properties

Compound Nameethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate
PubChem CID102040167
Molecular FormulaC30H30O2P2
Molecular Weight484.52 g/mol
Exact Mass484.17
IUPAC Nameethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate
SMILESCCOC(=O)C[C@@H](CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30O2P2/c1-2-32-30(31)23-29(34(27-19-11-5-12-20-27)28-21-13-6-14-22-28)24-33(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-22,29H,2,23-24H2,1H3/t29-/m0/s1
InChIKeyPHXNHRJPVPIPDG-LJAQVGFWSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.57
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

1-diphenylphosphanylicosan-2-yl(diphenyl)phosphane
CID 20520959
(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
CID 23228193
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate
CID 101262624
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
CID 3492868
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333
[(2R)-1-diphenylphosphanylpropan-2-yl]-diphenylphosphane
CID 2724539
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
1-diphenylphosphanylethyl propanoate
CID 150036156
ethyl 3-bromo-5-phenylpentanoate
CID 18918606
ethyl 2-phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate?
The IUPAC name of ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate (CID 102040167) is ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate.
What is the SMILES notation for ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate?
The canonical SMILES for ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate is CCOC(=O)C[C@@H](CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate?
The InChIKey is PHXNHRJPVPIPDG-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H30O2P2/c1-2-32-30(31)23-29(34(27-19-11-5-12-20-27)28-21-13-6-14-22-28)24-33(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-22,29H,2,23-24H2,1H3/t29-/m0/s1.
What are the key properties of ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate?
ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate has a molecular weight of 484.52 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate is sourced from PubChem (CID 102040167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).