(3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate

C19H19FNO3- — CID 7387430

IUPAC(3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate
SMILESCc1cc(C)cc(C[C@H](CC(=O)[O-])C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C19H20FNO3/c1-12-7-13(2)9-14(8-12)10-15(11-18(22)23)19(24)21-17-5-3-16(20)4-6-17/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,22,23)/p-1/t15-/m1/s1
InChIKeyASGNVVQIYFURJY-OAHLLOKOSA-M
MW328.36 g/mol
LogP2.38
Rot. Bonds6

About (3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate

(3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate (PubChem CID 7387430) has the molecular formula C19H19FNO3- and a molecular weight of 328.36 g/mol. Its IUPAC name is (3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate
PubChem CID7387430
Molecular FormulaC19H19FNO3-
Molecular Weight328.36 g/mol
Exact Mass328.14
IUPAC Name(3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate
SMILESCc1cc(C)cc(C[C@H](CC(=O)[O-])C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C19H20FNO3/c1-12-7-13(2)9-14(8-12)10-15(11-18(22)23)19(24)21-17-5-3-16(20)4-6-17/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,22,23)/p-1/t15-/m1/s1
InChIKeyASGNVVQIYFURJY-OAHLLOKOSA-M
XLogP2.38
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate
CID 6987661
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 7364016
(2R)-2-(3,5-dimethylphenoxy)-N-(4-fluorophenyl)propanamide
CID 9173132
(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7745730
2-chloro-N-(4-fluorophenyl)propanamide
CID 532266
4-(3,5-dimethylphenyl)-3-methyl-N-(4-methylphenyl)butanamide
CID 2847488
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate?
The IUPAC name of (3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate (CID 7387430) is (3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate.
What is the SMILES notation for (3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate?
The canonical SMILES for (3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate is Cc1cc(C)cc(C[C@H](CC(=O)[O-])C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of (3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate?
The InChIKey is ASGNVVQIYFURJY-OAHLLOKOSA-M. The full InChI is InChI=1S/C19H20FNO3/c1-12-7-13(2)9-14(8-12)10-15(11-18(22)23)19(24)21-17-5-3-16(20)4-6-17/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,22,23)/p-1/t15-/m1/s1.
What are the key properties of (3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate?
(3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate has a molecular weight of 328.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 7387430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).