tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate

C38H56FN2O8P — CID 137441717

IUPACtert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2ccccc2F)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H56FN2O8P/c1-11-46-50(45)25-24-40(26-28-18-12-13-19-29(28)30-20-14-15-21-31(30)39)27-38(50,32(42)47-35(2,3)4)22-16-17-23-41(33(43)48-36(5,6)7)34(44)49-37(8,9)10/h12-15,18-21H,11,16-17,22-27H2,1-10H3
InChIKeyLFRAIPTZBGCZAR-UHFFFAOYSA-N
MW718.84 g/mol
LogP9.05
Rot. Bonds11

About tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate

tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 137441717) has the molecular formula C38H56FN2O8P and a molecular weight of 718.84 g/mol. Its IUPAC name is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
PubChem CID137441717
Molecular FormulaC38H56FN2O8P
Molecular Weight718.84 g/mol
Exact Mass718.38
IUPAC Nametert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2ccccc2F)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H56FN2O8P/c1-11-46-50(45)25-24-40(26-28-18-12-13-19-29(28)30-20-14-15-21-31(30)39)27-38(50,32(42)47-35(2,3)4)22-16-17-23-41(33(43)48-36(5,6)7)34(44)49-37(8,9)10/h12-15,18-21H,11,16-17,22-27H2,1-10H3
InChIKeyLFRAIPTZBGCZAR-UHFFFAOYSA-N
XLogP9.05
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (CID 137441717) is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(Cc2ccccc2-c2ccccc2F)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
The InChIKey is LFRAIPTZBGCZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56FN2O8P/c1-11-46-50(45)25-24-40(26-28-18-12-13-19-29(28)30-20-14-15-21-31(30)39)27-38(50,32(42)47-35(2,3)4)22-16-17-23-41(33(43)48-36(5,6)7)34(44)49-37(8,9)10/h12-15,18-21H,11,16-17,22-27H2,1-10H3.
What are the key properties of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?
tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 718.84 g/mol, XLogP of 9.05, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 137441717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).