tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane

C18H28NO2P — CID 143332502

IUPACtert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane
SMILESCC(C)(C)OC=O.CC(c1ccccc1)N1CC2C(C1)P2C
InChIInChI=1S/C13H18NP.C5H10O2/c1-10(11-6-4-3-5-7-11)14-8-12-13(9-14)15(12)2;1-5(2,3)7-4-6/h3-7,10,12-13H,8-9H2,1-2H3;4H,1-3H3
InChIKeyPYAVDBGIXLOTJL-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane

tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane (PubChem CID 143332502) has the molecular formula C18H28NO2P and a molecular weight of 321.40 g/mol. Its IUPAC name is tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nametert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane
PubChem CID143332502
Molecular FormulaC18H28NO2P
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Nametert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane
SMILESCC(C)(C)OC=O.CC(c1ccccc1)N1CC2C(C1)P2C
InChIInChI=1S/C13H18NP.C5H10O2/c1-10(11-6-4-3-5-7-11)14-8-12-13(9-14)15(12)2;1-5(2,3)7-4-6/h3-7,10,12-13H,8-9H2,1-2H3;4H,1-3H3
InChIKeyPYAVDBGIXLOTJL-UHFFFAOYSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane?
The IUPAC name of tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane (CID 143332502) is tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane.
What is the SMILES notation for tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane?
The canonical SMILES for tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane is CC(C)(C)OC=O.CC(c1ccccc1)N1CC2C(C1)P2C.
What is the InChIKey of tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane?
The InChIKey is PYAVDBGIXLOTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NP.C5H10O2/c1-10(11-6-4-3-5-7-11)14-8-12-13(9-14)15(12)2;1-5(2,3)7-4-6/h3-7,10,12-13H,8-9H2,1-2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane?
tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane has a molecular weight of 321.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;6-methyl-3-(1-phenylethyl)-3-aza-6-phosphabicyclo[3.1.0]hexane is sourced from PubChem (CID 143332502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).