[(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate

C27H25NO4 — CID 101264645

IUPAC[(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate
SMILESO=C(OC[C@@H](c1ccccc1)N1CCC[C@@H]1[C@H]1OC(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C27H25NO4/c29-26(20-12-5-2-6-13-20)31-18-24(19-10-3-1-4-11-19)28-17-9-16-23(28)25-21-14-7-8-15-22(21)27(30)32-25/h1-8,10-15,23-25H,9,16-18H2/t23-,24+,25+/m1/s1
InChIKeyRXVPCICDGKCBMM-DSITVLBTSA-N
MW427.50 g/mol
LogP4.96
Rot. Bonds6

About [(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate

[(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate (PubChem CID 101264645) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is [(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate
PubChem CID101264645
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name[(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate
SMILESO=C(OC[C@@H](c1ccccc1)N1CCC[C@@H]1[C@H]1OC(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C27H25NO4/c29-26(20-12-5-2-6-13-20)31-18-24(19-10-3-1-4-11-19)28-17-9-16-23(28)25-21-14-7-8-15-22(21)27(30)32-25/h1-8,10-15,23-25H,9,16-18H2/t23-,24+,25+/m1/s1
InChIKeyRXVPCICDGKCBMM-DSITVLBTSA-N
XLogP4.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (1R)-1-[(2R)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9819835
benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10043529
Isoindolinone scaffold, 21
CID 16090388
Isoindolinone scaffold, 20
CID 16090437
Benzyl 1-benzoyl-2-benzylpyrrolidine-2-carboxylate
CID 46884786
1-[2-(2-Benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethyl]pyrrolidine-2,5-dione
CID 44417630
methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate
CID 90680665
3-[3-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3H-2-benzofuran-1-one;hydrochloride
CID 177645573
3-[3-(1,3-dihydroisoindol-2-yl)propyl]-3H-2-benzofuran-1-one;hydrochloride
CID 177655767
(3S,9bR)-3,9b-diphenyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 11088722
2-[(5,6-Dihydro-1-oxo-3-phenyloxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoic acid methylester
CID 12082447
2-[(5,6-Dihydro-1-oxo-3-phenyloxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoic acid isopropylester
CID 23248685

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate?
The IUPAC name of [(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate (CID 101264645) is [(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate.
What is the SMILES notation for [(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate?
The canonical SMILES for [(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate is O=C(OC[C@@H](c1ccccc1)N1CCC[C@@H]1[C@H]1OC(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of [(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate?
The InChIKey is RXVPCICDGKCBMM-DSITVLBTSA-N. The full InChI is InChI=1S/C27H25NO4/c29-26(20-12-5-2-6-13-20)31-18-24(19-10-3-1-4-11-19)28-17-9-16-23(28)25-21-14-7-8-15-22(21)27(30)32-25/h1-8,10-15,23-25H,9,16-18H2/t23-,24+,25+/m1/s1.
What are the key properties of [(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate?
[(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate has a molecular weight of 427.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidin-1-yl]-2-phenylethyl] benzoate is sourced from PubChem (CID 101264645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).