tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate

C12H27N2O5P — CID 11120456

IUPACtert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate
SMILESCOP(=O)(CCNCCCNC(=O)OC(C)(C)C)OC
InChIInChI=1S/C12H27N2O5P/c1-12(2,3)19-11(15)14-8-6-7-13-9-10-20(16,17-4)18-5/h13H,6-10H2,1-5H3,(H,14,15)
InChIKeyAZVYCBWSRVVPEI-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.98
Rot. Bonds9

About tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate

tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate (PubChem CID 11120456) has the molecular formula C12H27N2O5P and a molecular weight of 310.33 g/mol. Its IUPAC name is tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate
PubChem CID11120456
Molecular FormulaC12H27N2O5P
Molecular Weight310.33 g/mol
Exact Mass310.17
IUPAC Nametert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate
SMILESCOP(=O)(CCNCCCNC(=O)OC(C)(C)C)OC
InChIInChI=1S/C12H27N2O5P/c1-12(2,3)19-11(15)14-8-6-7-13-9-10-20(16,17-4)18-5/h13H,6-10H2,1-5H3,(H,14,15)
InChIKeyAZVYCBWSRVVPEI-UHFFFAOYSA-N
XLogP1.98
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate (CID 11120456) is tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate is COP(=O)(CCNCCCNC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate?
The InChIKey is AZVYCBWSRVVPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N2O5P/c1-12(2,3)19-11(15)14-8-6-7-13-9-10-20(16,17-4)18-5/h13H,6-10H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate?
tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate has a molecular weight of 310.33 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate is sourced from PubChem (CID 11120456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).