tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate

C9H17F3NO5P — CID 101264812

IUPACtert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate
SMILESCOP(=O)(OC)C(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H17F3NO5P/c1-8(2,3)18-7(14)13-6(9(10,11)12)19(15,16-4)17-5/h6H,1-5H3,(H,13,14)
InChIKeyVDXXNOKOYZVDLV-UHFFFAOYSA-N
MW307.21 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate

tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate (PubChem CID 101264812) has the molecular formula C9H17F3NO5P and a molecular weight of 307.21 g/mol. Its IUPAC name is tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate
PubChem CID101264812
Molecular FormulaC9H17F3NO5P
Molecular Weight307.21 g/mol
Exact Mass307.08
IUPAC Nametert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate
SMILESCOP(=O)(OC)C(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H17F3NO5P/c1-8(2,3)18-7(14)13-6(9(10,11)12)19(15,16-4)17-5/h6H,1-5H3,(H,13,14)
InChIKeyVDXXNOKOYZVDLV-UHFFFAOYSA-N
XLogP2.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate
CID 7024921
tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate
CID 101252494
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
CID 130681792
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R)-3-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10267444
tert-butyl N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 87666537
tert-butyl N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10978099
methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 169119163
methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134863080
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate (CID 101264812) is tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate is COP(=O)(OC)C(NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate?
The InChIKey is VDXXNOKOYZVDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3NO5P/c1-8(2,3)18-7(14)13-6(9(10,11)12)19(15,16-4)17-5/h6H,1-5H3,(H,13,14).
What are the key properties of tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate?
tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate has a molecular weight of 307.21 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 101264812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).