(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C25H24FNO6 — CID 55728816

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc2c(COC(=O)C3CC(O)CN3C(=O)Cc3ccccc3F)cc(=O)oc2c1C
InChIInChI=1S/C25H24FNO6/c1-14-7-8-19-17(10-23(30)33-24(19)15(14)2)13-32-25(31)21-11-18(28)12-27(21)22(29)9-16-5-3-4-6-20(16)26/h3-8,10,18,21,28H,9,11-13H2,1-2H3
InChIKeyBPZSZWNBDGGYBE-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.80
Rot. Bonds5

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55728816) has the molecular formula C25H24FNO6 and a molecular weight of 453.47 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55728816
Molecular FormulaC25H24FNO6
Molecular Weight453.47 g/mol
Exact Mass453.16
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc2c(COC(=O)C3CC(O)CN3C(=O)Cc3ccccc3F)cc(=O)oc2c1C
InChIInChI=1S/C25H24FNO6/c1-14-7-8-19-17(10-23(30)33-24(19)15(14)2)13-32-25(31)21-11-18(28)12-27(21)22(29)9-16-5-3-4-6-20(16)26/h3-8,10,18,21,28H,9,11-13H2,1-2H3
InChIKeyBPZSZWNBDGGYBE-UHFFFAOYSA-N
XLogP2.80
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[3-[[4-(8-fluoro-2H-chromen-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555438
(2S)-1-[3-[[4-(7,8-difluoro-2H-chromen-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555439
(28,48)-4-((Benzyloxymethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 138374612
5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid
CID 58580940
5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid
CID 58581167
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate
CID 66800380
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-methoxybut-2-enyl]naphthalen-2-yl]oxy-4-methylpyrrolidine-1,2-dicarboxylate
CID 66800438
(2'S,3R)-9-methoxy-1'-[(2S)-2-methylnon-8-enoyl]-5-(trifluoromethyl)spiro[1,2-dihydrobenzo[f]chromene-3,4'-pyrrolidine]-2'-carboxylic acid
CID 89983305
(2S,4R)-methyl 1-(3-fluoro-4'-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)biphenylcarbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 90017376
1-[2-Fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 90017989
(2S,4R)-methyl 1-(4'-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)biphenylcarbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 90018139
(2S,4R)-1-(3-fluoro-4'-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)biphenylcarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 90018329

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 55728816) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc2c(COC(=O)C3CC(O)CN3C(=O)Cc3ccccc3F)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is BPZSZWNBDGGYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO6/c1-14-7-8-19-17(10-23(30)33-24(19)15(14)2)13-32-25(31)21-11-18(28)12-27(21)22(29)9-16-5-3-4-6-20(16)26/h3-8,10,18,21,28H,9,11-13H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55728816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).