1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate

C17H23FN2O5 — CID 67396545

IUPAC1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Oc2cc(F)ccc2N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23FN2O5/c1-17(2,3)25-16(22)20-9-11(8-13(20)15(21)23-4)24-14-7-10(18)5-6-12(14)19/h5-7,11,13H,8-9,19H2,1-4H3
InChIKeySUVMJINMZCTBEL-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.34
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 67396545) has the molecular formula C17H23FN2O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
PubChem CID67396545
Molecular FormulaC17H23FN2O5
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Oc2cc(F)ccc2N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23FN2O5/c1-17(2,3)25-16(22)20-9-11(8-13(20)15(21)23-4)24-14-7-10(18)5-6-12(14)19/h5-7,11,13H,8-9,19H2,1-4H3
InChIKeySUVMJINMZCTBEL-UHFFFAOYSA-N
XLogP2.34
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
CID 178165179
4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411340
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate
CID 66929073
1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenoxy)piperidine-1,2-dicarboxylate
CID 176761508
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 124522604
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 165147870

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate (CID 67396545) is 1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(Oc2cc(F)ccc2N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SUVMJINMZCTBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5/c1-17(2,3)25-16(22)20-9-11(8-13(20)15(21)23-4)24-14-7-10(18)5-6-12(14)19/h5-7,11,13H,8-9,19H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 354.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67396545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).