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

C27H37N2OP — CID 101227021

IUPAC[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,4-dimethylphenyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2C)N2CCC[C@H]2C2=N[C@H](C(C)(C)C)CO2)c(C)c1
InChIInChI=1S/C27H37N2OP/c1-18-10-12-23(20(3)15-18)31(24-13-11-19(2)16-21(24)4)29-14-8-9-22(29)26-28-25(17-30-26)27(5,6)7/h10-13,15-16,22,25H,8-9,14,17H2,1-7H3/t22-,25-/m0/s1
InChIKeyBNOBYAQQQHKMBX-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(2,4-dimethylphenyl)phosphane

[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,4-dimethylphenyl)phosphane (PubChem CID 101227021) 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(2,4-dimethylphenyl)phosphane.

Molecular Properties

Compound Name[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,4-dimethylphenyl)phosphane
PubChem CID101227021
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(2,4-dimethylphenyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2C)N2CCC[C@H]2C2=N[C@H](C(C)(C)C)CO2)c(C)c1
InChIInChI=1S/C27H37N2OP/c1-18-10-12-23(20(3)15-18)31(24-13-11-19(2)16-21(24)4)29-14-8-9-22(29)26-28-25(17-30-26)27(5,6)7/h10-13,15-16,22,25H,8-9,14,17H2,1-7H3/t22-,25-/m0/s1
InChIKeyBNOBYAQQQHKMBX-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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Related Compounds

bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium
CID 135085550
[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-bis(2,6-dimethylphenyl)phosphane
CID 49856971
[2-(4-Tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(2,6-dimethylphenyl)phosphane
CID 66909195
[2-(4-Tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylbutyl]-bis(2,6-dimethylphenyl)phosphane
CID 68796783
[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-bis(2,6-dimethylphenyl)phosphane
CID 68796784
Diphenyl-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidin-1-yl]phosphane
CID 70877081
4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole
CID 123775301
4-Benzyl-2-[1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole
CID 140568126
[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane
CID 11240400
diphenyl-[(2S)-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]phosphane
CID 11280050
CID 11570288
CID 11570288
bis(2-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane
CID 16215495

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(2,4-dimethylphenyl)phosphane?
The IUPAC name of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,4-dimethylphenyl)phosphane (CID 101227021) is [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,4-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(2,4-dimethylphenyl)phosphane?
The canonical SMILES for [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,4-dimethylphenyl)phosphane is Cc1ccc(P(c2ccc(C)cc2C)N2CCC[C@H]2C2=N[C@H](C(C)(C)C)CO2)c(C)c1.
What is the InChIKey of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,4-dimethylphenyl)phosphane?
The InChIKey is BNOBYAQQQHKMBX-DHLKQENFSA-N. The full InChI is InChI=1S/C27H37N2OP/c1-18-10-12-23(20(3)15-18)31(24-13-11-19(2)16-21(24)4)29-14-8-9-22(29)26-28-25(17-30-26)27(5,6)7/h10-13,15-16,22,25H,8-9,14,17H2,1-7H3/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(2,4-dimethylphenyl)phosphane?
[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2,4-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(2,4-dimethylphenyl)phosphane is sourced from PubChem (CID 101227021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).