tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate

C19H31FNO6P — CID 46867284

IUPACtert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate
SMILESCCOP(=O)(OCC)C(F)CCN(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31FNO6P/c1-6-25-28(23,26-7-2)17(20)13-14-21(18(22)27-19(3,4)5)24-15-16-11-9-8-10-12-16/h8-12,17H,6-7,13-15H2,1-5H3
InChIKeyRZVFLHSVIFFXDO-UHFFFAOYSA-N
MW419.43 g/mol
LogP5.31
Rot. Bonds11

About tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate

tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate (PubChem CID 46867284) has the molecular formula C19H31FNO6P and a molecular weight of 419.43 g/mol. Its IUPAC name is tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate
PubChem CID46867284
Molecular FormulaC19H31FNO6P
Molecular Weight419.43 g/mol
Exact Mass419.19
IUPAC Nametert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate
SMILESCCOP(=O)(OCC)C(F)CCN(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31FNO6P/c1-6-25-28(23,26-7-2)17(20)13-14-21(18(22)27-19(3,4)5)24-15-16-11-9-8-10-12-16/h8-12,17H,6-7,13-15H2,1-5H3
InChIKeyRZVFLHSVIFFXDO-UHFFFAOYSA-N
XLogP5.31
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate
CID 24862126
N-(3-diethoxyphosphoryl-3-thiophen-2-ylpropyl)-N-phenylmethoxyacetamide
CID 16664922
tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15655170
ethyl N-(2-phenylethyl)-N-phenylmethoxycarbamate
CID 125470333
tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate
CID 126841229
tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate
CID 10048856
tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate
CID 46184080
tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
CID 10741624
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
CID 157202616
1-diethoxyphosphoryl-3-phenylpropan-1-ol
CID 12930490

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate (CID 46867284) is tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate is CCOP(=O)(OCC)C(F)CCN(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate?
The InChIKey is RZVFLHSVIFFXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FNO6P/c1-6-25-28(23,26-7-2)17(20)13-14-21(18(22)27-19(3,4)5)24-15-16-11-9-8-10-12-16/h8-12,17H,6-7,13-15H2,1-5H3.
What are the key properties of tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate?
tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate has a molecular weight of 419.43 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate is sourced from PubChem (CID 46867284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).