4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate

C19H26FIN2O4 — CID 69144021

IUPAC4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1cc(I)ccc1F
InChIInChI=1S/C19H26FIN2O4/c1-5-15-11-22(17(24)27-19(2,3)4)8-9-23(15)18(25)26-12-13-10-14(21)6-7-16(13)20/h6-7,10,15H,5,8-9,11-12H2,1-4H3/t15-/m1/s1
InChIKeyXFGRFJCJTPZHIS-OAHLLOKOSA-N
MW492.33 g/mol
LogP4.40
Rot. Bonds3

About 4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate (PubChem CID 69144021) has the molecular formula C19H26FIN2O4 and a molecular weight of 492.33 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate
PubChem CID69144021
Molecular FormulaC19H26FIN2O4
Molecular Weight492.33 g/mol
Exact Mass492.09
IUPAC Name4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1cc(I)ccc1F
InChIInChI=1S/C19H26FIN2O4/c1-5-15-11-22(17(24)27-19(2,3)4)8-9-23(15)18(25)26-12-13-10-14(21)6-7-16(13)20/h6-7,10,15H,5,8-9,11-12H2,1-4H3/t15-/m1/s1
InChIKeyXFGRFJCJTPZHIS-OAHLLOKOSA-N
XLogP4.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-[[2-fluoro-5-(3-methoxypropoxy)phenyl]methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate;[2-fluoro-5-(3-methoxypropoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 131737825
tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 154652517
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145869
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate
CID 58146060

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate (CID 69144021) is 4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1cc(I)ccc1F.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate?
The InChIKey is XFGRFJCJTPZHIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26FIN2O4/c1-5-15-11-22(17(24)27-19(2,3)4)8-9-23(15)18(25)26-12-13-10-14(21)6-7-16(13)20/h6-7,10,15H,5,8-9,11-12H2,1-4H3/t15-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate has a molecular weight of 492.33 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 69144021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).