methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate

C23H25FN2O4 — CID 45172414

IUPACmethyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)CCC1(Cc2ccc(F)cc2)CCC(=O)N1)c1ccccc1
InChIInChI=1S/C23H25FN2O4/c1-30-22(29)21(17-5-3-2-4-6-17)25-19(27)11-13-23(14-12-20(28)26-23)15-16-7-9-18(24)10-8-16/h2-10,21H,11-15H2,1H3,(H,25,27)(H,26,28)/t21-,23?/m0/s1
InChIKeyAKUYVQQALJKUMT-BBQAJUCSSA-N
MW412.46 g/mol
LogP2.83
Rot. Bonds8

About methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate

methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate (PubChem CID 45172414) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate
PubChem CID45172414
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Namemethyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)CCC1(Cc2ccc(F)cc2)CCC(=O)N1)c1ccccc1
InChIInChI=1S/C23H25FN2O4/c1-30-22(29)21(17-5-3-2-4-6-17)25-19(27)11-13-23(14-12-20(28)26-23)15-16-7-9-18(24)10-8-16/h2-10,21H,11-15H2,1H3,(H,25,27)(H,26,28)/t21-,23?/m0/s1
InChIKeyAKUYVQQALJKUMT-BBQAJUCSSA-N
XLogP2.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate (CID 45172414) is methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)CCC1(Cc2ccc(F)cc2)CCC(=O)N1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate?
The InChIKey is AKUYVQQALJKUMT-BBQAJUCSSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-30-22(29)21(17-5-3-2-4-6-17)25-19(27)11-13-23(14-12-20(28)26-23)15-16-7-9-18(24)10-8-16/h2-10,21H,11-15H2,1H3,(H,25,27)(H,26,28)/t21-,23?/m0/s1.
What are the key properties of methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate?
methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate has a molecular weight of 412.46 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoylamino]-2-phenylacetate is sourced from PubChem (CID 45172414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).