4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole

C25H32N2O — CID 123775301

IUPAC4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCN1C[C@@H](c2ccccc2)C[C@]1(C1=NC(Cc2ccccc2)CO1)C(C)(C)C
InChIInChI=1S/C25H32N2O/c1-24(2,3)25(16-21(17-27(25)4)20-13-9-6-10-14-20)23-26-22(18-28-23)15-19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3/t21-,22?,25-/m0/s1
InChIKeyLAJNSKZPLWWFJU-KOVVYZNRSA-N
MW376.54 g/mol
LogP4.93
Rot. Bonds4

About 4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole

4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 123775301) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID123775301
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCN1C[C@@H](c2ccccc2)C[C@]1(C1=NC(Cc2ccccc2)CO1)C(C)(C)C
InChIInChI=1S/C25H32N2O/c1-24(2,3)25(16-21(17-27(25)4)20-13-9-6-10-14-20)23-26-22(18-28-23)15-19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3/t21-,22?,25-/m0/s1
InChIKeyLAJNSKZPLWWFJU-KOVVYZNRSA-N
XLogP4.93
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-Phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole
CID 23499767
(4S)-4-(1-phenylethyl)-2-[2-[(4S)-4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 66896933
(4S)-4-(1-phenylethyl)-2-[2-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 66896934
4-(1-Phenylethyl)-2-[2-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 66896935
(4S)-4-(1-phenylethyl)-2-[3-[(4S)-4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole
CID 66897109
2-[1-ethyl-1-[(4S)-4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4-(1-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 66897110
Tert-butyl 2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate
CID 67175921
(2S,4R)-tert-butyl 2-(4-benzyl-4,5-dihydrooxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate
CID 67175922
4-(1-Phenylethyl)-2-[1-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentyl]-4,5-dihydro-1,3-oxazole
CID 69978573
(5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 122595876
5-Methyl-7-phenyl-8-propan-2-yl-2-oxa-5-azaspiro[3.4]octane
CID 130439519
5-Methyl-8-phenyl-7-propan-2-yl-2-oxa-5-azaspiro[3.4]octane
CID 130439520

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole (CID 123775301) is 4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole is CN1C[C@@H](c2ccccc2)C[C@]1(C1=NC(Cc2ccccc2)CO1)C(C)(C)C.
What is the InChIKey of 4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is LAJNSKZPLWWFJU-KOVVYZNRSA-N. The full InChI is InChI=1S/C25H32N2O/c1-24(2,3)25(16-21(17-27(25)4)20-13-9-6-10-14-20)23-26-22(18-28-23)15-19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3/t21-,22?,25-/m0/s1.
What are the key properties of 4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole?
4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 376.54 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(2R,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 123775301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).