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

C34H42NO4P — CID 135064727

IUPACethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCCOC(=O)C([C@H](NC(=O)OC(C)(C)C)C1CCCCC1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H42NO4P/c1-5-38-32(36)31(30(26-18-10-6-11-19-26)35-33(37)39-34(2,3)4)40(27-20-12-7-13-21-27,28-22-14-8-15-23-28)29-24-16-9-17-25-29/h7-9,12-17,20-26,30H,5-6,10-11,18-19H2,1-4H3,(H,35,37)/t30-/m1/s1
InChIKeyHGMSRKZSZVCHKT-SSEXGKCCSA-N
MW559.69 g/mol
LogP6.19
Rot. Bonds8

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

ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 135064727) has the molecular formula C34H42NO4P and a molecular weight of 559.69 g/mol. Its IUPAC name is ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID135064727
Molecular FormulaC34H42NO4P
Molecular Weight559.69 g/mol
Exact Mass559.29
IUPAC Nameethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCCOC(=O)C([C@H](NC(=O)OC(C)(C)C)C1CCCCC1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H42NO4P/c1-5-38-32(36)31(30(26-18-10-6-11-19-26)35-33(37)39-34(2,3)4)40(27-20-12-7-13-21-27,28-22-14-8-15-23-28)29-24-16-9-17-25-29/h7-9,12-17,20-26,30H,5-6,10-11,18-19H2,1-4H3,(H,35,37)/t30-/m1/s1
InChIKeyHGMSRKZSZVCHKT-SSEXGKCCSA-N
XLogP6.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 135064727) is ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate is CCOC(=O)C([C@H](NC(=O)OC(C)(C)C)C1CCCCC1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is HGMSRKZSZVCHKT-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H42NO4P/c1-5-38-32(36)31(30(26-18-10-6-11-19-26)35-33(37)39-34(2,3)4)40(27-20-12-7-13-21-27,28-22-14-8-15-23-28)29-24-16-9-17-25-29/h7-9,12-17,20-26,30H,5-6,10-11,18-19H2,1-4H3,(H,35,37)/t30-/m1/s1.
What are the key properties of ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate?
ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 559.69 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 135064727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).