tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate

C22H25FN2O6 — CID 121372367

IUPACtert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2cccc([N+](=O)[O-])c2)C[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O6/c1-22(2,3)31-21(26)24-13-20(30-19-6-4-5-16(11-19)25(27)28)12-17(24)14-29-18-9-7-15(23)8-10-18/h4-11,17,20H,12-14H2,1-3H3/t17-,20+/m0/s1
InChIKeyVYGUXZSMINWVOQ-FXAWDEMLSA-N
MW432.45 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate (PubChem CID 121372367) has the molecular formula C22H25FN2O6 and a molecular weight of 432.45 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate
PubChem CID121372367
Molecular FormulaC22H25FN2O6
Molecular Weight432.45 g/mol
Exact Mass432.17
IUPAC Nametert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2cccc([N+](=O)[O-])c2)C[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O6/c1-22(2,3)31-21(26)24-13-20(30-19-6-4-5-16(11-19)25(27)28)12-17(24)14-29-18-9-7-15(23)8-10-18/h4-11,17,20H,12-14H2,1-3H3/t17-,20+/m0/s1
InChIKeyVYGUXZSMINWVOQ-FXAWDEMLSA-N
XLogP4.57
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 86635158
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 59174608
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156774761
tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 59838259
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831425

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate (CID 121372367) is tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Oc2cccc([N+](=O)[O-])c2)C[C@H]1COc1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is VYGUXZSMINWVOQ-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H25FN2O6/c1-22(2,3)31-21(26)24-13-20(30-19-6-4-5-16(11-19)25(27)28)12-17(24)14-29-18-9-7-15(23)8-10-18/h4-11,17,20H,12-14H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 121372367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).