N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide

C19H22FN3O4 — CID 135088426

IUPACN-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide
SMILESCc1cc(C[C@@H]2CN(C(=O)CCC(=O)Nc3cccc(F)c3)C[C@@H]2O)on1
InChIInChI=1S/C19H22FN3O4/c1-12-7-16(27-22-12)8-13-10-23(11-17(13)24)19(26)6-5-18(25)21-15-4-2-3-14(20)9-15/h2-4,7,9,13,17,24H,5-6,8,10-11H2,1H3,(H,21,25)/t13-,17+/m1/s1
InChIKeyUWYZNEBUZVUDSV-DYVFJYSZSA-N
MW375.40 g/mol
LogP1.90
Rot. Bonds6

About N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide

N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 135088426) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide
PubChem CID135088426
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC NameN-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide
SMILESCc1cc(C[C@@H]2CN(C(=O)CCC(=O)Nc3cccc(F)c3)C[C@@H]2O)on1
InChIInChI=1S/C19H22FN3O4/c1-12-7-16(27-22-12)8-13-10-23(11-17(13)24)19(26)6-5-18(25)21-15-4-2-3-14(20)9-15/h2-4,7,9,13,17,24H,5-6,8,10-11H2,1H3,(H,21,25)/t13-,17+/m1/s1
InChIKeyUWYZNEBUZVUDSV-DYVFJYSZSA-N
XLogP1.90
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide (CID 135088426) is N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide is Cc1cc(C[C@@H]2CN(C(=O)CCC(=O)Nc3cccc(F)c3)C[C@@H]2O)on1.
What is the InChIKey of N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide?
The InChIKey is UWYZNEBUZVUDSV-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-12-7-16(27-22-12)8-13-10-23(11-17(13)24)19(26)6-5-18(25)21-15-4-2-3-14(20)9-15/h2-4,7,9,13,17,24H,5-6,8,10-11H2,1H3,(H,21,25)/t13-,17+/m1/s1.
What are the key properties of N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide?
N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 375.40 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 135088426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).