(4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole

C20H22N2O — CID 135021027

IUPAC(4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
SMILESc1ccc(C[C@H]2C(c3ccccc3)=NO[C@@H]2N2CCCC2)cc1
InChIInChI=1S/C20H22N2O/c1-3-9-16(10-4-1)15-18-19(17-11-5-2-6-12-17)21-23-20(18)22-13-7-8-14-22/h1-6,9-12,18,20H,7-8,13-15H2/t18-,20-/m0/s1
InChIKeyOBJHKVZLSSDMCN-ICSRJNTNSA-N
MW306.41 g/mol
LogP3.70
Rot. Bonds4

About (4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole

(4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole (PubChem CID 135021027) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
PubChem CID135021027
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
SMILESc1ccc(C[C@H]2C(c3ccccc3)=NO[C@@H]2N2CCCC2)cc1
InChIInChI=1S/C20H22N2O/c1-3-9-16(10-4-1)15-18-19(17-11-5-2-6-12-17)21-23-20(18)22-13-7-8-14-22/h1-6,9-12,18,20H,7-8,13-15H2/t18-,20-/m0/s1
InChIKeyOBJHKVZLSSDMCN-ICSRJNTNSA-N
XLogP3.70
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-1-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine
CID 56648505
5-Methyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 56648685
3-Benzyl-5-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 56648692
3-Benzyl-8-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134788881
3,7-Dibenzyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene
CID 134794987
8-(Cyclopropylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134787259
9-(Cyclohexylmethyl)-3-phenyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134787457
9-(Cyclopentylmethyl)-3-phenyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134787740
8-Cyclohexyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134787872
3-Phenyl-4-propan-2-yl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
CID 102494046
(5R)-5-(2-azaspiro[4.4]nonan-2-ylmethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 129616621
8-Methyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 11064249

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole (CID 135021027) is (4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole is c1ccc(C[C@H]2C(c3ccccc3)=NO[C@@H]2N2CCCC2)cc1.
What is the InChIKey of (4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The InChIKey is OBJHKVZLSSDMCN-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H22N2O/c1-3-9-16(10-4-1)15-18-19(17-11-5-2-6-12-17)21-23-20(18)22-13-7-8-14-22/h1-6,9-12,18,20H,7-8,13-15H2/t18-,20-/m0/s1.
What are the key properties of (4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
(4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole has a molecular weight of 306.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-benzyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 135021027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).