N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine

C13H21NO4P- — CID 21359054

IUPACN-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine
SMILESC#COP(=O)(OC#C)C(N([O-])C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H21NO4P/c1-9-17-19(16,18-10-2)11(12(3,4)5)14(15)13(6,7)8/h1-2,11H,3-8H3/q-1
InChIKeyMFWCSMZHMFPSRF-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.36
Rot. Bonds4

About N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine

N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine (PubChem CID 21359054) has the molecular formula C13H21NO4P- and a molecular weight of 286.29 g/mol. Its IUPAC name is N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine
PubChem CID21359054
Molecular FormulaC13H21NO4P-
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC NameN-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine
SMILESC#COP(=O)(OC#C)C(N([O-])C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H21NO4P/c1-9-17-19(16,18-10-2)11(12(3,4)5)14(15)13(6,7)8/h1-2,11H,3-8H3/q-1
InChIKeyMFWCSMZHMFPSRF-UHFFFAOYSA-N
XLogP3.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 10935280
CID 10935280
N-tert-butyl-N-(1-diethoxyphosphoryl-2,2-dimethylpropyl)hydroxylamine
CID 22647787
N-tert-butyl-N-[1-[ethoxy(methoxy)phosphoryl]-2,2-dimethylpropyl]hydroxylamine
CID 20751673
N-tert-butyl-N-(1-dimethoxyphosphoryl-2,2-dimethylpropyl)hydroxylamine
CID 21130346
N-tert-butyl-1-diethoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine
CID 57845907
N-tert-butyl-1-diethoxyphosphoryl-N-ethoxy-2,2-dimethylpropan-1-amine
CID 57845916
CID 58418980
CID 58418980
CID 59071497
CID 59071497
N-tert-butyl-1-diethoxyphosphoryl-N-methoxy-2,2-dimethylpropan-1-amine
CID 59335430
CID 59979300
CID 59979300
[1-[Tert-butyl(oxido)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium
CID 60029396
[1-[Tert-butyl(hydroxy)amino]-2,2-dimethylpropyl]phosphonic acid
CID 88877950

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine?
The IUPAC name of N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine (CID 21359054) is N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine.
What is the SMILES notation for N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine?
The canonical SMILES for N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine is C#COP(=O)(OC#C)C(N([O-])C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine?
The InChIKey is MFWCSMZHMFPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4P/c1-9-17-19(16,18-10-2)11(12(3,4)5)14(15)13(6,7)8/h1-2,11H,3-8H3/q-1.
What are the key properties of N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine?
N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine has a molecular weight of 286.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-diethynoxyphosphoryl-2,2-dimethyl-N-oxidopropan-1-amine is sourced from PubChem (CID 21359054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).