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

C39H56F3N2O8P — CID 140836415

IUPACtert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2ccc(C(F)(F)F)cc2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H56F3N2O8P/c1-11-49-53(48)25-24-43(26-29-16-12-13-17-31(29)28-18-20-30(21-19-28)39(40,41)42)27-38(53,32(45)50-35(2,3)4)22-14-15-23-44(33(46)51-36(5,6)7)34(47)52-37(8,9)10/h12-13,16-21H,11,14-15,22-27H2,1-10H3
InChIKeyRKXJMYPEAGLXCV-UHFFFAOYSA-N
MW768.85 g/mol
LogP9.93
Rot. Bonds11

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

tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 140836415) has the molecular formula C39H56F3N2O8P and a molecular weight of 768.85 g/mol. Its IUPAC name is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate
PubChem CID140836415
Molecular FormulaC39H56F3N2O8P
Molecular Weight768.85 g/mol
Exact Mass768.37
IUPAC Nametert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2ccc(C(F)(F)F)cc2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H56F3N2O8P/c1-11-49-53(48)25-24-43(26-29-16-12-13-17-31(29)28-18-20-30(21-19-28)39(40,41)42)27-38(53,32(45)50-35(2,3)4)22-14-15-23-44(33(46)51-36(5,6)7)34(47)52-37(8,9)10/h12-13,16-21H,11,14-15,22-27H2,1-10H3
InChIKeyRKXJMYPEAGLXCV-UHFFFAOYSA-N
XLogP9.93
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.85
LogP ≤ 59.93
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-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate?
The IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate (CID 140836415) is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-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-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(Cc2ccccc2-c2ccc(C(F)(F)F)cc2)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-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate?
The InChIKey is RKXJMYPEAGLXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56F3N2O8P/c1-11-49-53(48)25-24-43(26-29-16-12-13-17-31(29)28-18-20-30(21-19-28)39(40,41)42)27-38(53,32(45)50-35(2,3)4)22-14-15-23-44(33(46)51-36(5,6)7)34(47)52-37(8,9)10/h12-13,16-21H,11,14-15,22-27H2,1-10H3.
What are the key properties of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate?
tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 768.85 g/mol, XLogP of 9.93, 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-4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 140836415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).