methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate

C23H23FN2O4 — CID 134918096

IUPACmethyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate
SMILESCCC[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O4/c1-3-7-18(14-20(27)26-21(28)16-8-5-4-6-9-16)23(15-25,22(29)30-2)17-10-12-19(24)13-11-17/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,26,27,28)/t18-,23+/m1/s1
InChIKeyXUBSNMWIRXGMTP-JPYJTQIMSA-N
MW410.45 g/mol
LogP3.52
Rot. Bonds8

About methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate

methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate (PubChem CID 134918096) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate
PubChem CID134918096
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Namemethyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate
SMILESCCC[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O4/c1-3-7-18(14-20(27)26-21(28)16-8-5-4-6-9-16)23(15-25,22(29)30-2)17-10-12-19(24)13-11-17/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,26,27,28)/t18-,23+/m1/s1
InChIKeyXUBSNMWIRXGMTP-JPYJTQIMSA-N
XLogP3.52
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate with MolForge

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Related Compounds

methyl (3R)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
CID 11773030
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 101755925
methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
CID 134918017
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 135000274
Methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate
CID 138971344
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyanohexanoate
CID 101755922
methyl (3S)-5-benzamido-2-cyano-5-oxo-3-propan-2-ylpentanoate
CID 101755923
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 101755924
methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate
CID 102574383
methyl (2R,3S)-5-benzamido-2-(3-bromophenyl)-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxopentanoate
CID 102574387
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 134918018
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 135000273

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate?
The IUPAC name of methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate (CID 134918096) is methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate.
What is the SMILES notation for methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate?
The canonical SMILES for methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate is CCC[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate?
The InChIKey is XUBSNMWIRXGMTP-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-3-7-18(14-20(27)26-21(28)16-8-5-4-6-9-16)23(15-25,22(29)30-2)17-10-12-19(24)13-11-17/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,26,27,28)/t18-,23+/m1/s1.
What are the key properties of methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate?
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate has a molecular weight of 410.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate is sourced from PubChem (CID 134918096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).