(2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide

C16H24NO2P — CID 10565652

IUPAC(2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide
SMILESC=CC[P@@]1(=O)OC(C)(C)CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C16H24NO2P/c1-5-13-20(18)17(12-11-16(3,4)19-20)14(2)15-9-7-6-8-10-15/h5-10,14H,1,11-13H2,2-4H3/t14-,20+/m0/s1
InChIKeyNXWLJHMHZRYIRF-VBKZILBWSA-N
MW293.35 g/mol
LogP4.63
Rot. Bonds4

About (2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide

(2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide (PubChem CID 10565652) has the molecular formula C16H24NO2P and a molecular weight of 293.35 g/mol. Its IUPAC name is (2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide.

Molecular Properties

Compound Name(2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide
PubChem CID10565652
Molecular FormulaC16H24NO2P
Molecular Weight293.35 g/mol
Exact Mass293.15
IUPAC Name(2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide
SMILESC=CC[P@@]1(=O)OC(C)(C)CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C16H24NO2P/c1-5-13-20(18)17(12-11-16(3,4)19-20)14(2)15-9-7-6-8-10-15/h5-10,14H,1,11-13H2,2-4H3/t14-,20+/m0/s1
InChIKeyNXWLJHMHZRYIRF-VBKZILBWSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide?
The IUPAC name of (2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide (CID 10565652) is (2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide.
What is the SMILES notation for (2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide?
The canonical SMILES for (2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide is C=CC[P@@]1(=O)OC(C)(C)CCN1[C@@H](C)c1ccccc1.
What is the InChIKey of (2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide?
The InChIKey is NXWLJHMHZRYIRF-VBKZILBWSA-N. The full InChI is InChI=1S/C16H24NO2P/c1-5-13-20(18)17(12-11-16(3,4)19-20)14(2)15-9-7-6-8-10-15/h5-10,14H,1,11-13H2,2-4H3/t14-,20+/m0/s1.
What are the key properties of (2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide?
(2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide has a molecular weight of 293.35 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6,6-dimethyl-3-[(1S)-1-phenylethyl]-2-prop-2-enyl-1,3,2λ5-oxazaphosphinane 2-oxide is sourced from PubChem (CID 10565652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).