(3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine

C21H23N3O — CID 120761019

IUPAC(3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
SMILESCc1ccc(-c2nc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)co2)cc1
InChIInChI=1S/C21H23N3O/c1-15-7-9-17(10-8-15)21-23-18(14-25-21)11-24-12-19(20(22)13-24)16-5-3-2-4-6-16/h2-10,14,19-20H,11-13,22H2,1H3/t19-,20+/m0/s1
InChIKeyFKJPKARPSKWAQH-VQTJNVASSA-N
MW333.44 g/mol
LogP3.58
Rot. Bonds4

About (3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120761019) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120761019
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
SMILESCc1ccc(-c2nc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)co2)cc1
InChIInChI=1S/C21H23N3O/c1-15-7-9-17(10-8-15)21-23-18(14-25-21)11-24-12-19(20(22)13-24)16-5-3-2-4-6-16/h2-10,14,19-20H,11-13,22H2,1H3/t19-,20+/m0/s1
InChIKeyFKJPKARPSKWAQH-VQTJNVASSA-N
XLogP3.58
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]azetidin-3-ol
CID 55169599
(3S,4R)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761299
(3S,4R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diol
CID 79411338
[(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759267
(3S)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119933954
(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
(3S,4R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770036
4-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-2-phenyl-1,3-oxazole
CID 74235764
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 56662511
(3S,4R)-4-phenyl-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
4-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63720352
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine (CID 120761019) is (3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine is Cc1ccc(-c2nc(CN3C[C@@H](N)[C@H](c4ccccc4)C3)co2)cc1.
What is the InChIKey of (3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is FKJPKARPSKWAQH-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-7-9-17(10-8-15)21-23-18(14-25-21)11-24-12-19(20(22)13-24)16-5-3-2-4-6-16/h2-10,14,19-20H,11-13,22H2,1H3/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 333.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120761019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).