methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate

C31H44FNO3Sn — CID 177398450

IUPACmethyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(F)=C/[C@@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H17FNO3.3C4H9.Sn/c1-24-18(23)19(12-13-20,14-15-8-4-2-5-9-15)21-17(22)16-10-6-3-7-11-16;3*1-3-4-2;/h2-12H,14H2,1H3,(H,21,22);3*1,3-4H2,2H3;/t19-;;;;/m0..../s1
InChIKeyHTRUAXGKBAFCSI-QMKYUQMLSA-N
MW616.41 g/mol
LogP7.81
Rot. Bonds16

About methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate

methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate (PubChem CID 177398450) has the molecular formula C31H44FNO3Sn and a molecular weight of 616.41 g/mol. Its IUPAC name is methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate
PubChem CID177398450
Molecular FormulaC31H44FNO3Sn
Molecular Weight616.41 g/mol
Exact Mass617.23
IUPAC Namemethyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(F)=C/[C@@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H17FNO3.3C4H9.Sn/c1-24-18(23)19(12-13-20,14-15-8-4-2-5-9-15)21-17(22)16-10-6-3-7-11-16;3*1-3-4-2;/h2-12H,14H2,1H3,(H,21,22);3*1,3-4H2,2H3;/t19-;;;;/m0..../s1
InChIKeyHTRUAXGKBAFCSI-QMKYUQMLSA-N
XLogP7.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.41
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-benzoyl-phenylalanine methyl ester
CID 569674
Alanine, N-benzoyl-3-phenyl-, cyanomethyl ester, L-
CID 47313
(2-Benzamido-2-oxoethyl) 2-phenylbutanoate
CID 16528422
methyl (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 27146790
(S)-2-Benzoylamino-4-phenyl-butyric acid ethyl ester
CID 9818195
(S)-2-[3-(3,5-Difluoro-benzoylamino)-2,2-dimethyl-nonanoylamino]-3-phenyl-propionic acid ethyl ester
CID 44338852
ethenyl (2S)-2-benzamido-3-phenylpropanoate
CID 90679313
1-(Benzoylamino)-2-phenylcyclopropanecarboxylic acid
CID 343111
L-Phenylalanine, N-benzoyl-, methyl ester
CID 684239
(S)-Benzoylamino-phenyl-acetic acid ethyl ester
CID 7039308

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate?
The IUPAC name of methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate (CID 177398450) is methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate.
What is the SMILES notation for methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate?
The canonical SMILES for methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate is CCCC[Sn](CCCC)(CCCC)/C(F)=C/[C@@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate?
The InChIKey is HTRUAXGKBAFCSI-QMKYUQMLSA-N. The full InChI is InChI=1S/C19H17FNO3.3C4H9.Sn/c1-24-18(23)19(12-13-20,14-15-8-4-2-5-9-15)21-17(22)16-10-6-3-7-11-16;3*1-3-4-2;/h2-12H,14H2,1H3,(H,21,22);3*1,3-4H2,2H3;/t19-;;;;/m0..../s1.
What are the key properties of methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate?
methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate has a molecular weight of 616.41 g/mol, XLogP of 7.81, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate is sourced from PubChem (CID 177398450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).