(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

C21H32NO3P — CID 134563036

IUPAC(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
SMILESCOc1cccc2c1P(C(C)(C)C)C(C(C)(C)C1=N[C@@H](C(C)C)CO1)O2
InChIInChI=1S/C21H32NO3P/c1-13(2)14-12-24-18(22-14)21(6,7)19-25-16-11-9-10-15(23-8)17(16)26(19)20(3,4)5/h9-11,13-14,19H,12H2,1-8H3/t14-,19?,26?/m1/s1
InChIKeyYHZSWEBIYKTEBK-AZUGFXGJSA-N
MW377.47 g/mol
LogP4.80
Rot. Bonds4

About (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

(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 (PubChem CID 134563036) has the molecular formula C21H32NO3P and a molecular weight of 377.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134563036
Molecular FormulaC21H32NO3P
Molecular Weight377.47 g/mol
Exact Mass377.21
IUPAC Name(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
SMILESCOc1cccc2c1P(C(C)(C)C)C(C(C)(C)C1=N[C@@H](C(C)C)CO1)O2
InChIInChI=1S/C21H32NO3P/c1-13(2)14-12-24-18(22-14)21(6,7)19-25-16-11-9-10-15(23-8)17(16)26(19)20(3,4)5/h9-11,13-14,19H,12H2,1-8H3/t14-,19?,26?/m1/s1
InChIKeyYHZSWEBIYKTEBK-AZUGFXGJSA-N
XLogP4.80
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1P(C(C)(C)C)C(C(C)(C)C1=N[C@@H](C(C)C)CO1)O2.
What is the InChIKey of (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?
The InChIKey is YHZSWEBIYKTEBK-AZUGFXGJSA-N. The full InChI is InChI=1S/C21H32NO3P/c1-13(2)14-12-24-18(22-14)21(6,7)19-25-16-11-9-10-15(23-8)17(16)26(19)20(3,4)5/h9-11,13-14,19H,12H2,1-8H3/t14-,19?,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134563036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).