ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane

C21H32NOP — CID 102031838

IUPACditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane
SMILESCC(C)(C)P([C@H]1C[C@@]1(C)C1=N[C@H](c2ccccc2)CO1)C(C)(C)C
InChIInChI=1S/C21H32NOP/c1-19(2,3)24(20(4,5)6)17-13-21(17,7)18-22-16(14-23-18)15-11-9-8-10-12-15/h8-12,16-17H,13-14H2,1-7H3/t16-,17-,21+/m0/s1
InChIKeyUFZNIQVLTGUECD-XGHQBKJUSA-N
MW345.47 g/mol
LogP6.01
Rot. Bonds3

About ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane

ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane (PubChem CID 102031838) has the molecular formula C21H32NOP and a molecular weight of 345.47 g/mol. Its IUPAC name is ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane
PubChem CID102031838
Molecular FormulaC21H32NOP
Molecular Weight345.47 g/mol
Exact Mass345.22
IUPAC Nameditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane
SMILESCC(C)(C)P([C@H]1C[C@@]1(C)C1=N[C@H](c2ccccc2)CO1)C(C)(C)C
InChIInChI=1S/C21H32NOP/c1-19(2,3)24(20(4,5)6)17-13-21(17,7)18-22-16(14-23-18)15-11-9-8-10-12-15/h8-12,16-17H,13-14H2,1-7H3/t16-,17-,21+/m0/s1
InChIKeyUFZNIQVLTGUECD-XGHQBKJUSA-N
XLogP6.01
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 56.01
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 ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane?
The IUPAC name of ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane (CID 102031838) is ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane.
What is the SMILES notation for ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane?
The canonical SMILES for ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane is CC(C)(C)P([C@H]1C[C@@]1(C)C1=N[C@H](c2ccccc2)CO1)C(C)(C)C.
What is the InChIKey of ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane?
The InChIKey is UFZNIQVLTGUECD-XGHQBKJUSA-N. The full InChI is InChI=1S/C21H32NOP/c1-19(2,3)24(20(4,5)6)17-13-21(17,7)18-22-16(14-23-18)15-11-9-8-10-12-15/h8-12,16-17H,13-14H2,1-7H3/t16-,17-,21+/m0/s1.
What are the key properties of ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane?
ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane has a molecular weight of 345.47 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[(1S,2S)-2-methyl-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]phosphane is sourced from PubChem (CID 102031838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).