2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine

C17H20NO2P — CID 172908361

IUPAC2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine
SMILESCOc1cccc2c1[P@](C(C)(C)C)[C@H](c1ccccn1)O2
InChIInChI=1S/C17H20NO2P/c1-17(2,3)21-15-13(19-4)9-7-10-14(15)20-16(21)12-8-5-6-11-18-12/h5-11,16H,1-4H3/t16-,21+/m1/s1
InChIKeyNFXZRUNTUSEVGQ-IERDGZPVSA-N
MW301.33 g/mol
LogP4.09
Rot. Bonds2

About 2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine

2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine (PubChem CID 172908361) has the molecular formula C17H20NO2P and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine.

Molecular Properties

Compound Name2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine
PubChem CID172908361
Molecular FormulaC17H20NO2P
Molecular Weight301.33 g/mol
Exact Mass301.12
IUPAC Name2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine
SMILESCOc1cccc2c1[P@](C(C)(C)C)[C@H](c1ccccn1)O2
InChIInChI=1S/C17H20NO2P/c1-17(2,3)21-15-13(19-4)9-7-10-14(15)20-16(21)12-8-5-6-11-18-12/h5-11,16H,1-4H3/t16-,21+/m1/s1
InChIKeyNFXZRUNTUSEVGQ-IERDGZPVSA-N
XLogP4.09
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-3-tert-butyl-2-[(2R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]-4-methoxy-2H-1,3-benzoxaphosphole
CID 134949456
2-[(2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
CID 155887969
2-[(2R,3S)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-(6-methoxy-2-pyridinyl)-2H-1,3-benzoxaphosphol-4-yl]-2H-1,3-benzoxaphosphol-2-yl]-6-methoxypyridine
CID 158236643
(4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 160946046
(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 138319716
(4S)-2-[2-(3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl)propan-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 134563036
(3S)-3-tert-butyl-4-(2-methoxyphenyl)-2-propan-2-yl-2H-1,3-benzoxaphosphole
CID 155888720
(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole
CID 156596992
(2R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 163353664
(3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 155887923
(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole
CID 134562972
(2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 156596985

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine?
The IUPAC name of 2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine (CID 172908361) is 2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine.
What is the SMILES notation for 2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine?
The canonical SMILES for 2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine is COc1cccc2c1[P@](C(C)(C)C)[C@H](c1ccccn1)O2.
What is the InChIKey of 2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine?
The InChIKey is NFXZRUNTUSEVGQ-IERDGZPVSA-N. The full InChI is InChI=1S/C17H20NO2P/c1-17(2,3)21-15-13(19-4)9-7-10-14(15)20-16(21)12-8-5-6-11-18-12/h5-11,16H,1-4H3/t16-,21+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine?
2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine has a molecular weight of 301.33 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine is sourced from PubChem (CID 172908361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).