1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one

C22H21F2N3O2 — CID 120748808

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESN[C@@H]1CN(C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H21F2N3O2/c23-15-6-7-16(18(24)10-15)20-11-26-21(29-20)8-9-22(28)27-12-17(19(25)13-27)14-4-2-1-3-5-14/h1-7,10-11,17,19H,8-9,12-13,25H2/t17-,19+/m0/s1
InChIKeyHHNGOHWTXAOTED-PKOBYXMFSA-N
MW397.43 g/mol
LogP3.51
Rot. Bonds5

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 120748808) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID120748808
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESN[C@@H]1CN(C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H21F2N3O2/c23-15-6-7-16(18(24)10-15)20-11-26-21(29-20)8-9-22(28)27-12-17(19(25)13-27)14-4-2-1-3-5-14/h1-7,10-11,17,19H,8-9,12-13,25H2/t17-,19+/m0/s1
InChIKeyHHNGOHWTXAOTED-PKOBYXMFSA-N
XLogP3.51
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120748803
2-[(2R)-4-[3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124704911
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18135516
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540119
1-(4-aminopiperidin-1-yl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119374553
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-(2-phenylmorpholin-4-yl)propan-1-one
CID 134040089
1-(3-aminopiperidin-1-yl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119379130
(2-fluorophenyl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55486440
N-(4-aminocyclohexyl)-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119476385
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-(1-phenylethyl)propanamide
CID 51312353
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
2-[4-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 119248343

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one (CID 120748808) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one is N[C@@H]1CN(C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is HHNGOHWTXAOTED-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-15-6-7-16(18(24)10-15)20-11-26-21(29-20)8-9-22(28)27-12-17(19(25)13-27)14-4-2-1-3-5-14/h1-7,10-11,17,19H,8-9,12-13,25H2/t17-,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 397.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 120748808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).