methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate

C21H22FNO3 — CID 154718197

IUPACmethyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate
SMILESCOC(=O)[C@](C)(NC(=O)c1ccccc1)[C@@H](C)/C=C/c1ccccc1F
InChIInChI=1S/C21H22FNO3/c1-15(13-14-16-9-7-8-12-18(16)22)21(2,20(25)26-3)23-19(24)17-10-5-4-6-11-17/h4-15H,1-3H3,(H,23,24)/b14-13+/t15-,21+/m0/s1
InChIKeyMTNORPBVSROOER-LAZGGGQISA-N
MW355.41 g/mol
LogP3.84
Rot. Bonds6

About methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate

methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate (PubChem CID 154718197) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate
PubChem CID154718197
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Namemethyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate
SMILESCOC(=O)[C@](C)(NC(=O)c1ccccc1)[C@@H](C)/C=C/c1ccccc1F
InChIInChI=1S/C21H22FNO3/c1-15(13-14-16-9-7-8-12-18(16)22)21(2,20(25)26-3)23-19(24)17-10-5-4-6-11-17/h4-15H,1-3H3,(H,23,24)/b14-13+/t15-,21+/m0/s1
InChIKeyMTNORPBVSROOER-LAZGGGQISA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Glycine, N-(2-fluorobenzoyl)-, methyl ester
CID 531413
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
N-benzoyl-phenylalanine methyl ester
CID 569674
Glycine, N-(4-fluorobenzoyl)-, methyl ester
CID 531397
2-Propenoic acid, 2-benzoylamino-3-phenyl-, ethyl ester
CID 5369686
methyl (2E,4E)-5-phenyl-2-[(phenylcarbonyl)amino]penta-2,4-dienoate
CID 5719594
Ethyl 2-(benzoylamino)-5-phenyl-2,4-pentadienoate
CID 5338179
(3-Fluoro-benzoylamino)-acetic acid methyl ester
CID 531466
N-Benzoyl-2-methylalanine
CID 257223
Methyl (benzoylamino)(cyclohexylidene)acetate
CID 739172

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate?
The IUPAC name of methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate (CID 154718197) is methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate?
The canonical SMILES for methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate is COC(=O)[C@](C)(NC(=O)c1ccccc1)[C@@H](C)/C=C/c1ccccc1F.
What is the InChIKey of methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate?
The InChIKey is MTNORPBVSROOER-LAZGGGQISA-N. The full InChI is InChI=1S/C21H22FNO3/c1-15(13-14-16-9-7-8-12-18(16)22)21(2,20(25)26-3)23-19(24)17-10-5-4-6-11-17/h4-15H,1-3H3,(H,23,24)/b14-13+/t15-,21+/m0/s1.
What are the key properties of methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate?
methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate has a molecular weight of 355.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3S)-2-benzamido-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate is sourced from PubChem (CID 154718197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).