[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate

C25H44NO7P — CID 87555628

IUPAC[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate
SMILESCCOP(=O)(OCC)C(N(OC(COC(=O)OC(C)C)c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H44NO7P/c1-11-30-34(28,31-12-2)22(24(5,6)7)26(25(8,9)10)33-21(20-16-14-13-15-17-20)18-29-23(27)32-19(3)4/h13-17,19,21-22H,11-12,18H2,1-10H3
InChIKeyGWDYZZYXFDVPNA-UHFFFAOYSA-N
MW501.60 g/mol
LogP6.96
Rot. Bonds12

About [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate

[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate (PubChem CID 87555628) has the molecular formula C25H44NO7P and a molecular weight of 501.60 g/mol. Its IUPAC name is [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate.

Molecular Properties

Compound Name[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate
PubChem CID87555628
Molecular FormulaC25H44NO7P
Molecular Weight501.60 g/mol
Exact Mass501.29
IUPAC Name[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate
SMILESCCOP(=O)(OCC)C(N(OC(COC(=O)OC(C)C)c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H44NO7P/c1-11-30-34(28,31-12-2)22(24(5,6)7)26(25(8,9)10)33-21(20-16-14-13-15-17-20)18-29-23(27)32-19(3)4/h13-17,19,21-22H,11-12,18H2,1-10H3
InChIKeyGWDYZZYXFDVPNA-UHFFFAOYSA-N
XLogP6.96
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate
CID 139092936
[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate
CID 102408275
N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine
CID 102236370
butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 102071689
N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine
CID 140706107
[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 101073397
CID 72712429
CID 72712429
N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene
CID 142029020
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
CID 15495992
tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
CID 59132546
N-[dipropoxyphosphoryl(phenyl)methyl]-2,2-dimethylpropanamide
CID 5162766
2-methyl-N-(1-phenylpropyl)-N-propan-2-yloxypropan-2-amine
CID 88884683

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate?
The IUPAC name of [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate (CID 87555628) is [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate.
What is the SMILES notation for [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate?
The canonical SMILES for [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate is CCOP(=O)(OCC)C(N(OC(COC(=O)OC(C)C)c1ccccc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate?
The InChIKey is GWDYZZYXFDVPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44NO7P/c1-11-30-34(28,31-12-2)22(24(5,6)7)26(25(8,9)10)33-21(20-16-14-13-15-17-20)18-29-23(27)32-19(3)4/h13-17,19,21-22H,11-12,18H2,1-10H3.
What are the key properties of [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate?
[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate has a molecular weight of 501.60 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate is sourced from PubChem (CID 87555628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).