[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane

C25H33N2OP — CID 101227019

IUPAC[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane
SMILESCc1ccccc1P(c1ccccc1C)N1CCC[C@H]1C1=N[C@H](C(C)(C)C)CO1
InChIInChI=1S/C25H33N2OP/c1-18-11-6-8-14-21(18)29(22-15-9-7-12-19(22)2)27-16-10-13-20(27)24-26-23(17-28-24)25(3,4)5/h6-9,11-12,14-15,20,23H,10,13,16-17H2,1-5H3/t20-,23-/m0/s1
InChIKeyLKRQIKPXZNOAQC-REWPJTCUSA-N
MW408.53 g/mol
LogP4.96
Rot. Bonds4

About [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane

[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane (PubChem CID 101227019) has the molecular formula C25H33N2OP and a molecular weight of 408.53 g/mol. Its IUPAC name is [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane.

Molecular Properties

Compound Name[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane
PubChem CID101227019
Molecular FormulaC25H33N2OP
Molecular Weight408.53 g/mol
Exact Mass408.23
IUPAC Name[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane
SMILESCc1ccccc1P(c1ccccc1C)N1CCC[C@H]1C1=N[C@H](C(C)(C)C)CO1
InChIInChI=1S/C25H33N2OP/c1-18-11-6-8-14-21(18)29(22-15-9-7-12-19(22)2)27-16-10-13-20(27)24-26-23(17-28-24)25(3,4)5/h6-9,11-12,14-15,20,23H,10,13,16-17H2,1-5H3/t20-,23-/m0/s1
InChIKeyLKRQIKPXZNOAQC-REWPJTCUSA-N
XLogP4.96
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane?
The IUPAC name of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane (CID 101227019) is [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane.
What is the SMILES notation for [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane?
The canonical SMILES for [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane is Cc1ccccc1P(c1ccccc1C)N1CCC[C@H]1C1=N[C@H](C(C)(C)C)CO1.
What is the InChIKey of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane?
The InChIKey is LKRQIKPXZNOAQC-REWPJTCUSA-N. The full InChI is InChI=1S/C25H33N2OP/c1-18-11-6-8-14-21(18)29(22-15-9-7-12-19(22)2)27-16-10-13-20(27)24-26-23(17-28-24)25(3,4)5/h6-9,11-12,14-15,20,23H,10,13,16-17H2,1-5H3/t20-,23-/m0/s1.
What are the key properties of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane?
[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane has a molecular weight of 408.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-methylphenyl)phosphane is sourced from PubChem (CID 101227019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).