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

C18H25FN2O4 — CID 53408287

IUPAC1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(NCc2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-11-14(9-15(21)16(22)24-4)20-10-12-5-7-13(19)8-6-12/h5-8,14-15,20H,9-11H2,1-4H3
InChIKeyBPYVRAWLYXUOPH-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.47
Rot. Bonds4

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

1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate (PubChem CID 53408287) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate
PubChem CID53408287
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(NCc2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-11-14(9-15(21)16(22)24-4)20-10-12-5-7-13(19)8-6-12/h5-8,14-15,20H,9-11H2,1-4H3
InChIKeyBPYVRAWLYXUOPH-UHFFFAOYSA-N
XLogP2.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]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

[(E)-2-phenylethenyl] (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 168298130
(S)-tert-butyl 2-(4-(((R)-1-((4-fluorobenzyl)amino)-3-methyl-1-oxobutan-2-yl)carbamoyl)piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 16402456
(2S,4S)-Methyl 1-acetyl-4-(cinnamamido)pyrrolidine-2-carboxylate
CID 25147057
[(E)-2-phenylethenyl] (2S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 168298616
(S)-tert-butyl 2-(((S)-1-phenylethyl)carbamoyl)pyrrolidine-1-carboxylate
CID 15075053
tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 46943320
Tert-butyl 2-({1-[(1-methoxy-4-methyl-1-oxopentan-2-YL)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidine-1-carboxylate
CID 3103032
1-[(4-fluorophenyl)methyl]-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 5197630
(2S,4S)-Methyl 1-acetyl-4-(benzamido)pyrrolidine-2-carboxylate
CID 11942810
(2S,4S)-4-amino-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 44429249
(S)-tert-butyl 2-((S)-2-((2,4-difluorobenzyl)carbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 50944110
(2S,4R)-4-benzamido-1-(2-((tert-butoxycarbonyl)amino)acetyl)pyrrolidine-2-carboxylic acid
CID 16738323

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate (CID 53408287) is 1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(NCc2ccc(F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is BPYVRAWLYXUOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-11-14(9-15(21)16(22)24-4)20-10-12-5-7-13(19)8-6-12/h5-8,14-15,20H,9-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[(4-fluorophenyl)methylamino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 53408287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).