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

C27H37N2OP — CID 101227020

IUPAC[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,3-dimethylphenyl)phosphane
SMILESCc1cccc(P(c2cccc(C)c2C)N2CCC[C@H]2C2=N[C@H](C(C)(C)C)CO2)c1C
InChIInChI=1S/C27H37N2OP/c1-18-11-8-14-23(20(18)3)31(24-15-9-12-19(2)21(24)4)29-16-10-13-22(29)26-28-25(17-30-26)27(5,6)7/h8-9,11-12,14-15,22,25H,10,13,16-17H2,1-7H3/t22-,25-/m0/s1
InChIKeyNKNCYCFLPAFIRL-DHLKQENFSA-N
MW436.58 g/mol
LogP5.58
Rot. Bonds4

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

[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,3-dimethylphenyl)phosphane (PubChem CID 101227020) has the molecular formula C27H37N2OP and a molecular weight of 436.58 g/mol. Its IUPAC name is [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,3-dimethylphenyl)phosphane.

Molecular Properties

Compound Name[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,3-dimethylphenyl)phosphane
PubChem CID101227020
Molecular FormulaC27H37N2OP
Molecular Weight436.58 g/mol
Exact Mass436.26
IUPAC Name[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,3-dimethylphenyl)phosphane
SMILESCc1cccc(P(c2cccc(C)c2C)N2CCC[C@H]2C2=N[C@H](C(C)(C)C)CO2)c1C
InChIInChI=1S/C27H37N2OP/c1-18-11-8-14-23(20(18)3)31(24-15-9-12-19(2)21(24)4)29-16-10-13-22(29)26-28-25(17-30-26)27(5,6)7/h8-9,11-12,14-15,22,25H,10,13,16-17H2,1-7H3/t22-,25-/m0/s1
InChIKeyNKNCYCFLPAFIRL-DHLKQENFSA-N
XLogP5.58
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.58
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(2,3-dimethylphenyl)phosphane?
The IUPAC name of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,3-dimethylphenyl)phosphane (CID 101227020) is [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,3-dimethylphenyl)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(2,3-dimethylphenyl)phosphane?
The canonical SMILES for [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,3-dimethylphenyl)phosphane is Cc1cccc(P(c2cccc(C)c2C)N2CCC[C@H]2C2=N[C@H](C(C)(C)C)CO2)c1C.
What is the InChIKey of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,3-dimethylphenyl)phosphane?
The InChIKey is NKNCYCFLPAFIRL-DHLKQENFSA-N. The full InChI is InChI=1S/C27H37N2OP/c1-18-11-8-14-23(20(18)3)31(24-15-9-12-19(2)21(24)4)29-16-10-13-22(29)26-28-25(17-30-26)27(5,6)7/h8-9,11-12,14-15,22,25H,10,13,16-17H2,1-7H3/t22-,25-/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(2,3-dimethylphenyl)phosphane?
[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,3-dimethylphenyl)phosphane has a molecular weight of 436.58 g/mol, XLogP of 5.58, 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(2,3-dimethylphenyl)phosphane is sourced from PubChem (CID 101227020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).