(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate

C18H14FNO5 — CID 31860794

IUPAC(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H14FNO5/c19-12-1-4-14(5-2-12)25-18(22)11-7-17(21)20(9-11)13-3-6-15-16(8-13)24-10-23-15/h1-6,8,11H,7,9-10H2/t11-/m0/s1
InChIKeyJGUWGDDSHNJPLH-NSHDSACASA-N
MW343.31 g/mol
LogP2.51
Rot. Bonds3

About (4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate

(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 31860794) has the molecular formula C18H14FNO5 and a molecular weight of 343.31 g/mol. Its IUPAC name is (4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID31860794
Molecular FormulaC18H14FNO5
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H14FNO5/c19-12-1-4-14(5-2-12)25-18(22)11-7-17(21)20(9-11)13-3-6-15-16(8-13)24-10-23-15/h1-6,8,11H,7,9-10H2/t11-/m0/s1
InChIKeyJGUWGDDSHNJPLH-NSHDSACASA-N
XLogP2.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7913319
(3,4-dimethylphenyl) (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057122
(3-methylphenyl) (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7741197
(2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8921162
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
1-(1,3-benzodioxol-5-yl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46588966
1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7741524
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 92830207
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate (CID 31860794) is (4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate is O=C(Oc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JGUWGDDSHNJPLH-NSHDSACASA-N. The full InChI is InChI=1S/C18H14FNO5/c19-12-1-4-14(5-2-12)25-18(22)11-7-17(21)20(9-11)13-3-6-15-16(8-13)24-10-23-15/h1-6,8,11H,7,9-10H2/t11-/m0/s1.
What are the key properties of (4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate?
(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 343.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 31860794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).