(2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide

C12H26NO2P — CID 66677983

IUPAC(2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide
SMILESCC(C)(C)CN1CCCO[P@@]1(=O)C(C)(C)C
InChIInChI=1S/C12H26NO2P/c1-11(2,3)10-13-8-7-9-15-16(13,14)12(4,5)6/h7-10H2,1-6H3/t16-/m0/s1
InChIKeyFUJDXNFAAASWSQ-INIZCTEOSA-N
MW247.32 g/mol
LogP3.75
Rot. Bonds1

About (2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide

(2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide (PubChem CID 66677983) has the molecular formula C12H26NO2P and a molecular weight of 247.32 g/mol. Its IUPAC name is (2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide.

Molecular Properties

Compound Name(2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide
PubChem CID66677983
Molecular FormulaC12H26NO2P
Molecular Weight247.32 g/mol
Exact Mass247.17
IUPAC Name(2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide
SMILESCC(C)(C)CN1CCCO[P@@]1(=O)C(C)(C)C
InChIInChI=1S/C12H26NO2P/c1-11(2,3)10-13-8-7-9-15-16(13,14)12(4,5)6/h7-10H2,1-6H3/t16-/m0/s1
InChIKeyFUJDXNFAAASWSQ-INIZCTEOSA-N
XLogP3.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide?
The IUPAC name of (2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide (CID 66677983) is (2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide.
What is the SMILES notation for (2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide?
The canonical SMILES for (2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide is CC(C)(C)CN1CCCO[P@@]1(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide?
The InChIKey is FUJDXNFAAASWSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C12H26NO2P/c1-11(2,3)10-13-8-7-9-15-16(13,14)12(4,5)6/h7-10H2,1-6H3/t16-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide?
(2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide has a molecular weight of 247.32 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-3-(2,2-dimethylpropyl)-1,3,2λ5-oxazaphosphinane 2-oxide is sourced from PubChem (CID 66677983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).