[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C21H20FNO4S2 — CID 32998761

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C21H20FNO4S2/c1-26-18-10-13(21-28-8-9-29-21)6-7-17(18)27-20(25)14-11-19(24)23(12-14)16-5-3-2-4-15(16)22/h2-7,10,14,21H,8-9,11-12H2,1H3/t14-/m0/s1
InChIKeyKRBHOFHMJXXGAS-AWEZNQCLSA-N
MW433.53 g/mol
LogP4.27
Rot. Bonds5

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 32998761) has the molecular formula C21H20FNO4S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID32998761
Molecular FormulaC21H20FNO4S2
Molecular Weight433.53 g/mol
Exact Mass433.08
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C21H20FNO4S2/c1-26-18-10-13(21-28-8-9-29-21)6-7-17(18)27-20(25)14-11-19(24)23(12-14)16-5-3-2-4-15(16)22/h2-7,10,14,21H,8-9,11-12H2,1H3/t14-/m0/s1
InChIKeyKRBHOFHMJXXGAS-AWEZNQCLSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056972
(4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 38409779
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(4-benzoylphenyl) (3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8572256
(1-amino-1-oxopropan-2-yl) 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 154774254
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
(4S)-1-(2-fluorophenyl)-4-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29140373
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
(2-methoxyphenyl) (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057233
1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 47006883
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 32998761) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is COc1cc(C2SCCS2)ccc1OC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KRBHOFHMJXXGAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20FNO4S2/c1-26-18-10-13(21-28-8-9-29-21)6-7-17(18)27-20(25)14-11-19(24)23(12-14)16-5-3-2-4-15(16)22/h2-7,10,14,21H,8-9,11-12H2,1H3/t14-/m0/s1.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 32998761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).