1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate

C18H22FNO4 — CID 68540028

IUPAC1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(=Cc2cccc(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-4)8-12-6-5-7-14(19)9-12/h5-9,15H,10-11H2,1-4H3
InChIKeyQYCADFDKHXCXGK-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.39
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate (PubChem CID 68540028) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
PubChem CID68540028
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(=Cc2cccc(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-4)8-12-6-5-7-14(19)9-12/h5-9,15H,10-11H2,1-4H3
InChIKeyQYCADFDKHXCXGK-UHFFFAOYSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
[(E)-2-phenylethenyl] (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 168298130
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 23555949
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(S)-Methyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10998904
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester
CID 3042457
(S)-tert-butyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10564332
methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
CID 15613973
2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 11727918
Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
Boc-(S)-alpha-(4-fluorobenzyl)-Pro-OH
CID 6950511

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate (CID 68540028) is 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(=Cc2cccc(F)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
The InChIKey is QYCADFDKHXCXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-4)8-12-6-5-7-14(19)9-12/h5-9,15H,10-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate has a molecular weight of 335.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 68540028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).