[(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane

C24H31N2OP — CID 170898114

IUPAC[(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane
SMILESCC(C)(C)[C@H]1COC([C@@H]2CCCCN2P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C24H31N2OP/c1-24(2,3)22-18-27-23(25-22)21-16-10-11-17-26(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21-22H,10-11,16-18H2,1-3H3/t21-,22+/m0/s1
InChIKeyDQRJCMMRWBKYSJ-FCHUYYIVSA-N
MW394.50 g/mol
LogP4.73
Rot. Bonds4

About [(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane

[(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane (PubChem CID 170898114) has the molecular formula C24H31N2OP and a molecular weight of 394.50 g/mol. Its IUPAC name is [(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane
PubChem CID170898114
Molecular FormulaC24H31N2OP
Molecular Weight394.50 g/mol
Exact Mass394.22
IUPAC Name[(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane
SMILESCC(C)(C)[C@H]1COC([C@@H]2CCCCN2P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C24H31N2OP/c1-24(2,3)22-18-27-23(25-22)21-16-10-11-17-26(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21-22H,10-11,16-18H2,1-3H3/t21-,22+/m0/s1
InChIKeyDQRJCMMRWBKYSJ-FCHUYYIVSA-N
XLogP4.73
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.73
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-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane?
The IUPAC name of [(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane (CID 170898114) is [(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane.
What is the SMILES notation for [(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane?
The canonical SMILES for [(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane is CC(C)(C)[C@H]1COC([C@@H]2CCCCN2P(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of [(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane?
The InChIKey is DQRJCMMRWBKYSJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H31N2OP/c1-24(2,3)22-18-27-23(25-22)21-16-10-11-17-26(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21-22H,10-11,16-18H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of [(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane?
[(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane has a molecular weight of 394.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]piperidin-1-yl]-diphenylphosphane is sourced from PubChem (CID 170898114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).