methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate

C21H19FN2O5 — CID 102255341

IUPACmethyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate
SMILESCOC(=O)C(C#N)[C@@H](CC(=O)NC(=O)c1ccccc1OC)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5/c1-28-18-6-4-3-5-15(18)20(26)24-19(25)11-16(17(12-23)21(27)29-2)13-7-9-14(22)10-8-13/h3-10,16-17H,11H2,1-2H3,(H,24,25,26)/t16-,17?/m0/s1
InChIKeySNCIYOOZWNXMSU-BHWOMJMDSA-N
MW398.39 g/mol
LogP2.58
Rot. Bonds7

About methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate

methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate (PubChem CID 102255341) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate
PubChem CID102255341
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Namemethyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate
SMILESCOC(=O)C(C#N)[C@@H](CC(=O)NC(=O)c1ccccc1OC)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5/c1-28-18-6-4-3-5-15(18)20(26)24-19(25)11-16(17(12-23)21(27)29-2)13-7-9-14(22)10-8-13/h3-10,16-17H,11H2,1-2H3,(H,24,25,26)/t16-,17?/m0/s1
InChIKeySNCIYOOZWNXMSU-BHWOMJMDSA-N
XLogP2.58
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate?
The IUPAC name of methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate (CID 102255341) is methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate?
The canonical SMILES for methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate is COC(=O)C(C#N)[C@@H](CC(=O)NC(=O)c1ccccc1OC)c1ccc(F)cc1.
What is the InChIKey of methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate?
The InChIKey is SNCIYOOZWNXMSU-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-28-18-6-4-3-5-15(18)20(26)24-19(25)11-16(17(12-23)21(27)29-2)13-7-9-14(22)10-8-13/h3-10,16-17H,11H2,1-2H3,(H,24,25,26)/t16-,17?/m0/s1.
What are the key properties of methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate?
methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate has a molecular weight of 398.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate is sourced from PubChem (CID 102255341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).