tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate

C15H32FNO6P2 — CID 134189842

IUPACtert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate
SMILESCCOP(=O)(OCC)C(F)(CCCNC(=O)OC(C)(C)C)P(C)(C)=O
InChIInChI=1S/C15H32FNO6P2/c1-8-21-25(20,22-9-2)15(16,24(6,7)19)11-10-12-17-13(18)23-14(3,4)5/h8-12H2,1-7H3,(H,17,18)
InChIKeyROINOEMZCHOPEQ-UHFFFAOYSA-N
MW403.37 g/mol
LogP4.80
Rot. Bonds10

About tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate

tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate (PubChem CID 134189842) has the molecular formula C15H32FNO6P2 and a molecular weight of 403.37 g/mol. Its IUPAC name is tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate
PubChem CID134189842
Molecular FormulaC15H32FNO6P2
Molecular Weight403.37 g/mol
Exact Mass403.17
IUPAC Nametert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate
SMILESCCOP(=O)(OCC)C(F)(CCCNC(=O)OC(C)(C)C)P(C)(C)=O
InChIInChI=1S/C15H32FNO6P2/c1-8-21-25(20,22-9-2)15(16,24(6,7)19)11-10-12-17-13(18)23-14(3,4)5/h8-12H2,1-7H3,(H,17,18)
InChIKeyROINOEMZCHOPEQ-UHFFFAOYSA-N
XLogP4.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 63787963
tert-butyl N-pentylcarbamate;bis(pentane)
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tert-butyl N-[(4S)-4-hydroxyhexyl]carbamate
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tert-butyl N-butylcarbamate;methane
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tert-butyl N-(5-amino-4,4-dimethylpentyl)carbamate
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tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate
CID 75530538
tert-butyl N-[4-(dipropylamino)-4-oxobutyl]carbamate
CID 24689070
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
ethyl N-(4,4,4-trifluorobutyl)carbamate
CID 79039127

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate?
The IUPAC name of tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate (CID 134189842) is tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate is CCOP(=O)(OCC)C(F)(CCCNC(=O)OC(C)(C)C)P(C)(C)=O.
What is the InChIKey of tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate?
The InChIKey is ROINOEMZCHOPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32FNO6P2/c1-8-21-25(20,22-9-2)15(16,24(6,7)19)11-10-12-17-13(18)23-14(3,4)5/h8-12H2,1-7H3,(H,17,18).
What are the key properties of tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate?
tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate has a molecular weight of 403.37 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate is sourced from PubChem (CID 134189842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).