tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate

C23H24FNO4 — CID 137492099

IUPACtert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C(OCc2cccc(F)c2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H24FNO4/c1-23(2,3)29-22(27)25-19(13-16-8-5-4-6-9-16)20(14-21(25)26)28-15-17-10-7-11-18(24)12-17/h4-12,14,19H,13,15H2,1-3H3/t19-/m0/s1
InChIKeyCSKMRJXMPYNECX-IBGZPJMESA-N
MW397.45 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 137492099) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID137492099
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Nametert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C(OCc2cccc(F)c2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H24FNO4/c1-23(2,3)29-22(27)25-19(13-16-8-5-4-6-9-16)20(14-21(25)26)28-15-17-10-7-11-18(24)12-17/h4-12,14,19H,13,15H2,1-3H3/t19-/m0/s1
InChIKeyCSKMRJXMPYNECX-IBGZPJMESA-N
XLogP4.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-Oxazolidinone, 3-[(phenylmethoxy)acetyl]-4-(phenylmethyl)-, (4S)-
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(E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one
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(4S,5R)-3-[(2S)-2-fluoro-2-phenylacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11077869
(4R,5S)-3-[(E,2R)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11079493
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(4R,5S)-3-[(2R)-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15402826
(4S,5R)-3-(2-fluoroacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 125475916
(4S)-3-(2-fluoroacetyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 131856627
(4S)-3-(2,2-difluoroacetyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate (CID 137492099) is tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=C(OCc2cccc(F)c2)[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is CSKMRJXMPYNECX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24FNO4/c1-23(2,3)29-22(27)25-19(13-16-8-5-4-6-9-16)20(14-21(25)26)28-15-17-10-7-11-18(24)12-17/h4-12,14,19H,13,15H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 137492099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).