N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine

C20H32NO3P — CID 88935650

IUPACN-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[2H]C[C@@]12CO[C@@H](C1OP(C)N(C(C)C)C(C)C)[C@H](Cc1ccccc1)O2
InChIInChI=1S/C20H32NO3P/c1-14(2)21(15(3)4)25(6)24-19-18-17(23-20(19,5)13-22-18)12-16-10-8-7-9-11-16/h7-11,14-15,17-19H,12-13H2,1-6H3/t17-,18+,19?,20+,25?/m0/s1/i5D
InChIKeyXSANAZXBBOEHAJ-QXBIRYOZSA-N
MW366.46 g/mol
LogP4.23
Rot. Bonds8

About N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine

N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 88935650) has the molecular formula C20H32NO3P and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine
PubChem CID88935650
Molecular FormulaC20H32NO3P
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC NameN-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[2H]C[C@@]12CO[C@@H](C1OP(C)N(C(C)C)C(C)C)[C@H](Cc1ccccc1)O2
InChIInChI=1S/C20H32NO3P/c1-14(2)21(15(3)4)25(6)24-19-18-17(23-20(19,5)13-22-18)12-16-10-8-7-9-11-16/h7-11,14-15,17-19H,12-13H2,1-6H3/t17-,18+,19?,20+,25?/m0/s1/i5D
InChIKeyXSANAZXBBOEHAJ-QXBIRYOZSA-N
XLogP4.23
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine (CID 88935650) is N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine is [2H]C[C@@]12CO[C@@H](C1OP(C)N(C(C)C)C(C)C)[C@H](Cc1ccccc1)O2.
What is the InChIKey of N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is XSANAZXBBOEHAJ-QXBIRYOZSA-N. The full InChI is InChI=1S/C20H32NO3P/c1-14(2)21(15(3)4)25(6)24-19-18-17(23-20(19,5)13-22-18)12-16-10-8-7-9-11-16/h7-11,14-15,17-19H,12-13H2,1-6H3/t17-,18+,19?,20+,25?/m0/s1/i5D.
What are the key properties of N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine?
N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 366.46 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S,4R)-3-benzyl-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 88935650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).