(5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one

C32H34FNO4 — CID 58566611

IUPAC(5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one
SMILESC[C@@H](Cc1ccc(OCc2cc(F)cc3c2OC(C)(C)C3)cc1)C(=O)N1C(=O)CC[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H34FNO4/c1-21(31(36)34-27(11-14-29(34)35)16-22-7-5-4-6-8-22)15-23-9-12-28(13-10-23)37-20-25-18-26(33)17-24-19-32(2,3)38-30(24)25/h4-10,12-13,17-18,21,27H,11,14-16,19-20H2,1-3H3/t21-,27+/m0/s1
InChIKeyZPWFVAXVZFKSKO-KDYSTLNUSA-N
MW515.63 g/mol
LogP6.06
Rot. Bonds8

About (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one

(5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one (PubChem CID 58566611) has the molecular formula C32H34FNO4 and a molecular weight of 515.63 g/mol. Its IUPAC name is (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one
PubChem CID58566611
Molecular FormulaC32H34FNO4
Molecular Weight515.63 g/mol
Exact Mass515.25
IUPAC Name(5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one
SMILESC[C@@H](Cc1ccc(OCc2cc(F)cc3c2OC(C)(C)C3)cc1)C(=O)N1C(=O)CC[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H34FNO4/c1-21(31(36)34-27(11-14-29(34)35)16-22-7-5-4-6-8-22)15-23-9-12-28(13-10-23)37-20-25-18-26(33)17-24-19-32(2,3)38-30(24)25/h4-10,12-13,17-18,21,27H,11,14-16,19-20H2,1-3H3/t21-,27+/m0/s1
InChIKeyZPWFVAXVZFKSKO-KDYSTLNUSA-N
XLogP6.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one (CID 58566611) is (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one is C[C@@H](Cc1ccc(OCc2cc(F)cc3c2OC(C)(C)C3)cc1)C(=O)N1C(=O)CC[C@@H]1Cc1ccccc1.
What is the InChIKey of (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one?
The InChIKey is ZPWFVAXVZFKSKO-KDYSTLNUSA-N. The full InChI is InChI=1S/C32H34FNO4/c1-21(31(36)34-27(11-14-29(34)35)16-22-7-5-4-6-8-22)15-23-9-12-28(13-10-23)37-20-25-18-26(33)17-24-19-32(2,3)38-30(24)25/h4-10,12-13,17-18,21,27H,11,14-16,19-20H2,1-3H3/t21-,27+/m0/s1.
What are the key properties of (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one?
(5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one has a molecular weight of 515.63 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-1-[(2S)-3-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-one is sourced from PubChem (CID 58566611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).